60167891
  -OEChem-05132410302D

 59 62  0     0  0  0  0  0  0999 V2000
    8.9282    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 44  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  2  0  0  0  0
  3 22  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 33  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
  9 38  1  0  0  0  0
 10 16  1  0  0  0  0
 10 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADQjBHwQ/sJbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-isopropylphenyl)-5-methyl-N-[[4-(6-methyl-3-pyridyl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-<I>N</I>-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-methyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(6-methyl-3-pyridyl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4/c1-18(2)24-7-5-6-8-25(24)27-29-15-19(3)26(31-27)30-16-21-10-13-22(14-11-21)23-12-9-20(4)28-17-23/h5-15,17-18H,16H2,1-4H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
OKTDDNGPJVMMAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
408.23139691

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC=C3C)C4=CC=CC=C4C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC=C3C)C4=CC=CC=C4C(C)C

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.23139691

> <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>
10  16  8
12  17  8
14  18  8
15  20  8
15  21  8
16  17  8
18  22  8
19  23  8
19  24  8
2  11  8
2  14  8
20  23  8
21  24  8
25  27  8
25  28  8
27  29  8
29  30  8
3  11  8
3  22  8
4  28  8
4  30  8
6  10  8
6  7  8
7  12  8

$$$$