
 CHEMBL523835

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.4307   -0.0069   -1.7285 C   0  0  0  0  0
    0.1653   -1.2670   -1.2889 N   0  0  0  0  0
    0.2604   -2.2416   -2.3980 C   0  0  0  0  0
    1.3485   -1.9430   -3.4590 C   0  0  0  0  0
    2.6653   -1.7353   -2.8145 N   0  0  0  0  0
    2.6159   -0.7084   -1.7501 C   0  0  0  0  0
    1.5171   -1.0587   -0.7187 C   0  0  0  0  0
    3.6606   -1.4661   -3.7804 C   0  0  0  0  0
    4.1007   -0.2134   -3.9716 N   0  0  0  0  0
    5.0305   -0.0210   -4.9055 C   0  0  0  0  0
    5.5445   -0.9752   -5.6811 N   0  0  0  0  0
    5.1280   -2.2385   -5.4628 C   0  0  0  0  0
    4.1640   -2.5228   -4.5159 C   0  0  0  0  0
    5.7561   -3.2639   -6.3011 C   0  0  0  0  0
    5.9378   -4.5817   -5.9160 C   0  0  0  0  0
    6.5007   -5.5410   -6.6829 N   0  0  0  0  0
    6.9173   -5.1571   -7.8959 C   0  0  0  0  0
    6.8144   -3.9129   -8.3888 N   0  0  0  0  0
    6.2422   -2.9998   -7.5710 C   0  0  0  0  0
    7.4793   -6.1581   -8.6557 O   0  0  0  0  0
    7.9239   -5.7070   -9.9272 C   0  0  0  0  0
    5.4527    1.2730   -5.1257 N   0  0  0  0  0
   -0.5192    0.6869   -0.8847 H   0  0  0  0  0
   -1.4477   -0.1770   -2.0990 H   0  0  0  0  0
    0.1375    0.4926   -2.5196 H   0  0  0  0  0
   -0.7136   -2.3444   -2.8919 H   0  0  0  0  0
    0.4722   -3.2244   -1.9564 H   0  0  0  0  0
    1.3892   -2.7951   -4.1490 H   0  0  0  0  0
    1.0642   -1.0575   -4.0428 H   0  0  0  0  0
    3.5801   -0.6726   -1.2277 H   0  0  0  0  0
    2.4174    0.2885   -2.1634 H   0  0  0  0  0
    1.8060   -1.9843   -0.2024 H   0  0  0  0  0
    1.4811   -0.2850    0.0583 H   0  0  0  0  0
    3.8037   -3.5270   -4.3350 H   0  0  0  0  0
    5.6403   -4.9343   -4.9319 H   0  0  0  0  0
    6.1769   -2.0001   -7.9965 H   0  0  0  0  0
    8.3554   -6.5642  -10.4532 H   0  0  0  0  0
    8.7090   -4.9491   -9.8297 H   0  0  0  0  0
    7.0897   -5.3341  -10.5321 H   0  0  0  0  0
    5.7993    1.3724   -6.0690 H   0  0  0  0  0
    4.7431    1.9233   -4.8194 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 34  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL523835

>  <PubChem CID>
25131557

>  <Formula>
C14H19N7O

>  <Molecular Weight>
301.354000

>  <IUPAC Name>
4-(2-methoxypyrimidin-5-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2)C3=CN=C(N=C3)OC)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC(=C2)C3=CN=C(N=C3)OC)N

>  <InChI Std. ID>
InChI=1S/C14H19N7O/c1-20-3-5-21(6-4-20)12-7-11(18-13(15)19-12)10-8-16-14(22-2)17-9-10/h7-9H,3-6H2,1-2H3,(H2,15,18,19)

>  <InChI Key>
KSQVGLYYIJALAS-UHFFFAOYSA-N

