19134724
  -OEChem-05102410012D

 57 60  0     0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   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   -1.5000    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
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    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
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    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
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    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
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    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
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    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
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 10  2  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  2  0  0  0  0
  5 16  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 14 18  1  0  0  0  0
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 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
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 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19134724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADQjBGgQ/8JfIEACgAjZnZACCgCkxEqAJ2CA4dJiIaOLA2dGUJAhokALIyCcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-benzyl-N6-(4-isopropylphenyl)-N4-(2-pyridyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(phenylmethyl)-N6-(4-propan-2-ylphenyl)-N4-(2-pyridinyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-benzyl-6-<I>N</I>-(4-propan-2-ylphenyl)-4-<I>N</I>-pyridin-2-ylpyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME>
4-N-benzyl-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(phenylmethyl)-N6-(4-propan-2-ylphenyl)-N4-pyridin-2-yl-pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-amino-6-cumidino-pyrimidin-4-yl)-benzyl-(2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N6/c1-18(2)20-11-13-21(14-12-20)30-24-23(26)25(29-17-28-24)31(22-10-6-7-15-27-22)16-19-8-4-3-5-9-19/h3-15,17-18H,16,26H2,1-2H3,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RLTMRNSVBKYGOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
410.22189485

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N6

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.22189485

> <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
13  18  8
13  19  8
14  18  8
15  19  8
16  20  8
17  22  8
17  23  8
21  24  8
22  26  8
23  27  8
24  29  8
26  28  8
27  28  8
29  31  8
3  10  8
3  25  8
30  31  8
4  20  8
4  25  8
6  21  8
6  30  8
8  14  8
8  15  8

$$$$