60167924
  -OEChem-05132418062D

 56 59  0     0  0  0  0  0  0999 V2000
    3.0000    4.2694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -3.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -0.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -0.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  2  0  0  0  0
 13 40  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 21  1  0  0  0  0
 17 26  2  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADYjBGww/8JbIEACiAjZnZACChC0xkqAZ2CA4dJiIaOLA2dGUJAhokALIyCcQgMAOiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-fluoro-2-(2-isopropylphenyl)-N-[1-methyl-1-[4-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-[4-(1-triazolyl)phenyl]propan-2-yl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-fluoro-2-(2-propan-2-ylphenyl)-<I>N</I>-[2-[4-(triazol-1-yl)phenyl]propan-2-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-[4-(triazol-1-yl)phenyl]propan-2-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-fluoranyl-2-(2-propan-2-ylphenyl)-N-[2-[4-(1,2,3-triazol-1-yl)phenyl]propan-2-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[1-methyl-1-[4-(triazol-1-yl)phenyl]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25FN6/c1-16(2)19-7-5-6-8-20(19)22-26-15-21(25)23(28-22)29-24(3,4)17-9-11-18(12-10-17)31-14-13-27-30-31/h5-16H,1-4H3,(H,26,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VHRGTOQBRIOGJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
416.21247299

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25FN6

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)N4C=CN=N4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)N4C=CN=N4)F

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.21247299

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  18  8
13  19  8
14  24  8
16  17  8
16  25  8
17  26  8
18  20  8
19  20  8
24  27  8
25  28  8
26  29  8
28  29  8
3  14  8
3  21  8
30  31  8
4  30  8
4  6  8
5  21  8
5  27  8
6  7  8
7  31  8
9  12  8
9  13  8

$$$$