60167929
  -OEChem-05062400302D

 59 62  0     0  0  0  0  0  0999 V2000
    7.1962    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  1 43  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  9 33  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
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167929

> <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)-5,6-dimethyl-N-[[4-(3-pyridyl)phenyl]methyl]pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-dimethyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
CSOBQKMAXFQFRJ-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=C(N=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)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>
11  17  8
12  13  8
13  15  8
14  19  8
17  19  8
18  22  8
18  23  8
2  12  8
2  8  8
22  25  8
23  26  8
24  25  8
24  26  8
27  28  8
27  29  8
28  30  8
3  15  8
3  8  8
30  31  8
4  29  8
4  31  8
6  11  8
6  7  8
7  14  8

$$$$