60167903
  -OEChem-04252400512D

 61 64  0     0  0  0  0  0  0999 V2000
    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
    8.9282    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
    3.7320   -2.0000    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
    2.0000   -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
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   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
    8.0622    2.5000    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
   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
   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
    8.3722    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.9631    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
   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
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   13.7953   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 48  1  0  0  0  0
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 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 52  1  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHAAQAAAADQjBGwQ/8JfIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N5/c1-18(2)22-8-4-5-9-23(22)25-27-15-19(3)24(29-25)28-16-20-10-13-30(14-11-20)21-7-6-12-26-17-21/h4-9,12,15,17-18,20H,10-11,13-14,16H2,1-3H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
KREXNTZCOVZMKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
401.25794601

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N5

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.25794601

> <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>
12  14  8
12  15  8
13  16  8
14  17  8
16  23  8
17  22  8
19  21  8
19  25  8
21  26  8
25  29  8
26  30  8
29  30  8
3  13  8
3  18  8
4  15  8
4  22  8
5  18  8
5  23  8

$$$$