60167813
  -OEChem-05072411282D

 58 61  0     0  0  0  0  0  0999 V2000
    8.0622    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  2  0  0  0  0
  6 19  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHQAQAAAADQjBGww/8JfIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-fluoro-2-(2-isopropylphenyl)-N-[[1-(3-pyridyl)-4-piperidyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-fluoro-2-(2-propan-2-ylphenyl)-N-[[1-(3-pyridinyl)-4-piperidinyl]methyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-fluoro-2-(2-propan-2-ylphenyl)-<I>N</I>-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-fluoro-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-fluoranyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[[1-(3-pyridyl)-4-piperidyl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28FN5/c1-17(2)20-7-3-4-8-21(20)23-28-16-22(25)24(29-23)27-14-18-9-12-30(13-10-18)19-6-5-11-26-15-19/h3-8,11,15-18H,9-10,12-14H2,1-2H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IAHBHARHIIXBCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
405.23287408

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28FN5

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3CCN(CC3)C4=CN=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3CCN(CC3)C4=CN=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.23287408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  14  8
13  16  8
14  17  8
15  18  8
17  23  8
18  24  8
21  22  8
21  27  8
22  28  8
27  29  8
28  30  8
29  30  8
4  15  8
4  19  8
5  16  8
5  23  8
6  19  8
6  24  8

$$$$