58065812
  -OEChem-05092401182D

 64 68  0     0  0  0  0  0  0999 V2000
    7.3301    0.0406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.9594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391    4.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    5.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    3.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211    4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238    3.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    3.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    4.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872    4.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -5.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -5.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -5.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -4.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -3.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -5.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -5.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -5.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    2.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    4.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    6.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 58  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 33  1  0  0  0  0
  6 24  2  0  0  0  0
  6 31  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  7 61  1  0  0  0  0
  8 31  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58065812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7wYAAAAAAAAAAAAAAGAAAAWAAAAA8WIAAAAAAAAAB8AAAHQAYAAAADajBGgw/8JbIEACiAjZnZACChC0xkqAZ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOiAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluoro-N4-(2,2,6,6-tetramethyl-4-piperidyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-[4-cyclopropyl-2-fluoro-5-(1-triazolyl)phenyl]-5-fluoro-N4-(2,2,6,6-tetramethyl-4-piperidinyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluoro-4-<I>N</I>-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-[4-cyclopropyl-2-fluoranyl-5-(1,2,3-triazol-1-yl)phenyl]-5-fluoranyl-N4-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)anilino]-5-fluoro-pyrimidin-4-yl]-(2,2,6,6-tetramethyl-4-piperidyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30F2N8/c1-23(2)11-15(12-24(3,4)32-23)29-21-18(26)13-27-22(31-21)30-19-10-20(34-8-7-28-33-34)16(9-17(19)25)14-5-6-14/h7-10,13-15,32H,5-6,11-12H2,1-4H3,(H2,27,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
PNQIRUJDWUSZGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
468.25614932

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30F2N8

> <PUBCHEM_MOLECULAR_WEIGHT>
468.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(CC(N1)(C)C)NC2=NC(=NC=C2F)NC3=C(C=C(C(=C3)N4C=CN=N4)C5CC5)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(CC(N1)(C)C)NC2=NC(=NC=C2F)NC3=C(C=C(C(=C3)N4C=CN=N4)C5CC5)F)C

> <PUBCHEM_CACTVS_TPSA>
92.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.25614932

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  8
23  25  8
23  26  8
24  30  8
25  27  8
26  28  8
27  29  8
28  29  8
30  32  8
33  34  8
5  33  8
5  9  8
6  24  8
6  31  8
8  31  8
8  32  8
9  10  8

$$$$