60167855
  -OEChem-05032418412D

 61 64  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
    7.1962    2.7500    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
    2.8660   -3.7500    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   -1.7500    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
    9.7942    1.2500    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
   11.5263    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
    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
    8.9282    2.7500    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
    5.4641   -0.2500    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
    5.4641   -2.2500    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
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    2.8660   -1.7500    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
    2.0000   -2.2500    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
    8.9282    3.3700    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
    5.4641    0.3700    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
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.7131    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
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    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 13  1  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  2  0  0  0  0
  4 20  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  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
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
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 23 28  1  0  0  0  0
 24 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 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADQjBGwQ/8JfIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhogALIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-isopropylphenyl)-N5,N5-dimethyl-N4-[[4-(3-pyridyl)phenyl]methyl]pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N5,N5-dimethyl-2-(2-propan-2-ylphenyl)-N4-[[4-(3-pyridinyl)phenyl]methyl]pyrimidine-4,5-diamine

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

> <PUBCHEM_IUPAC_NAME>
5-N,5-N-dimethyl-2-(2-propan-2-ylphenyl)-4-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N5,N5-dimethyl-2-(2-propan-2-ylphenyl)-N4-[(4-pyridin-3-ylphenyl)methyl]pyrimidine-4,5-diamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N5/c1-19(2)23-9-5-6-10-24(23)26-30-18-25(32(3)4)27(31-26)29-16-20-11-13-21(14-12-20)22-8-7-15-28-17-22/h5-15,17-19H,16H2,1-4H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
IPNIYJAIHGHHOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
423.24229595

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29N5

> <PUBCHEM_MOLECULAR_WEIGHT>
423.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)N(C)C

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.24229595

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  17  8
13  15  8
14  19  8
15  20  8
17  19  8
18  21  8
18  22  8
2  11  8
2  13  8
21  24  8
22  25  8
23  24  8
23  25  8
28  29  8
28  30  8
29  31  8
31  32  8
4  11  8
4  20  8
5  30  8
5  32  8
7  12  8
7  8  8
8  14  8

$$$$