19134726
  -OEChem-05052422372D

 56 59  0     0  0  0  0  0  0999 V2000
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    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
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 N   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
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    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
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    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
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.0000    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
    8.0622   -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
    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
   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
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0000    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
   14.1244   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5826    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
   13.7953   -2.3100    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
    8.5991    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6200    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
   12.9292   -0.1900    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
   11.5263    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -1.8100    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
   14.4344   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  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 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 50  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19134726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHAAQAAAADQjBGgQ/8JfIEACgAjZnZACCgCkxEqAJ2CA4dJiIaOLA2dGUJAhokALIyCcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(4-isopropylphenyl)-6-[4-(2-pyridyl)piperazin-1-yl]pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(4-propan-2-ylphenyl)-6-[4-(2-pyridinyl)-1-piperazinyl]pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(4-propan-2-ylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(4-propan-2-ylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(4-propan-2-ylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-amino-6-[4-(2-pyridyl)piperazino]pyrimidin-4-yl]-p-cumenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N7/c1-16(2)17-6-8-18(9-7-17)27-21-20(23)22(26-15-25-21)29-13-11-28(12-14-29)19-5-3-4-10-24-19/h3-10,15-16H,11-14,23H2,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VICDDCCBGRGZFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
389.23279389

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N7

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N3CCN(CC3)C4=CC=CC=N4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N3CCN(CC3)C4=CC=CC=N4)N

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.23279389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
13  15  8
14  16  8
15  21  8
18  23  8
18  24  8
20  26  8
20  27  8
21  25  8
22  25  8
23  26  8
24  27  8
3  12  8
3  19  8
4  13  8
4  22  8
7  16  8
7  19  8

$$$$