59178134
  -OEChem-05062421292D

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    3.7320   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2087   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1120   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4631    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
    2.3100   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  5 49  1  0  0  0  0
  6 19  1  0  0  0  0
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 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
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 11 38  1  0  0  0  0
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 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
59178134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHAAQAAAADAjBGgQ/8JfIEACgAjZnZACCgCkxEqAJ2CA4dJiIaOLA2dGUJAhokALIyCcQgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(3,4-dimethylphenyl)-N2-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(3,4-dimethylphenyl)-N2-[5-methyl-6-(4-methyl-1-piperazinyl)-3-pyridinyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(3,4-dimethylphenyl)-2-<I>N</I>-[5-methyl-6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(3,4-dimethylphenyl)-2-N-[5-methyl-6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(3,4-dimethylphenyl)-N2-[5-methyl-6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(3,4-dimethylanilino)pyrimidin-2-yl]-[5-methyl-6-(4-methylpiperazino)-3-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N7/c1-16-5-6-19(13-17(16)2)26-21-7-8-24-23(28-21)27-20-14-18(3)22(25-15-20)30-11-9-29(4)10-12-30/h5-8,13-15H,9-12H2,1-4H3,(H2,24,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WJNVIWYQIDFZJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
403.24844395

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N7

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C(=C3)C)N4CCN(CC4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C(=C3)C)N4CCN(CC4)C)C

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.24844395

> <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
14  15  8
15  17  8
17  18  8
20  23  8
20  25  8
21  22  8
21  23  8
22  26  8
24  29  8
25  26  8
29  30  8
3  12  8
3  18  8
6  19  8
6  24  8
7  19  8
7  30  8

$$$$