
 CHEMBL522019

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.7085   -0.4629   -2.3224 C   0  0  0  0  0
    0.1441   -1.2585   -1.4413 N   0  0  0  0  0
    0.5512   -2.5278   -2.0786 C   0  0  0  0  0
    1.5747   -2.3974   -3.2318 C   0  0  0  0  0
    2.7587   -1.6141   -2.8122 N   0  0  0  0  0
    2.4128   -0.3245   -2.1723 C   0  0  0  0  0
    1.3663   -0.5195   -1.0497 C   0  0  0  0  0
    3.7280   -1.4740   -3.8329 C   0  0  0  0  0
    4.1768   -0.2524   -4.1645 N   0  0  0  0  0
    5.0805   -0.1615   -5.1392 C   0  0  0  0  0
    5.5418   -1.1852   -5.8543 N   0  0  0  0  0
    5.1081   -2.4173   -5.5184 C   0  0  0  0  0
    4.2257   -2.5965   -4.4701 C   0  0  0  0  0
    5.6529   -3.5252   -6.3322 C   0  0  0  0  0
    4.9700   -4.7228   -6.6307 C   0  0  0  0  0
    5.5730   -5.6955   -7.4359 C   0  0  0  0  0
    6.8519   -5.4664   -7.9092 C   0  0  0  0  0
    7.5527   -4.3513   -7.6451 N   0  0  0  0  0
    6.9365   -3.4155   -6.8787 C   0  0  0  0  0
    3.6793   -4.8589   -6.1754 O   0  0  0  0  0
    3.2455   -6.1901   -5.9100 C   0  0  0  0  0
    5.5335    1.0990   -5.4725 N   0  0  0  0  0
   -1.0293    0.4533   -1.8149 H   0  0  0  0  0
   -1.6204   -1.0178   -2.5689 H   0  0  0  0  0
   -0.2232   -0.1783   -3.2611 H   0  0  0  0  0
   -0.3342   -3.0680   -2.4358 H   0  0  0  0  0
    0.9896   -3.1655   -1.2991 H   0  0  0  0  0
    1.8572   -3.4156   -3.5221 H   0  0  0  0  0
    1.0990   -1.9254   -4.1011 H   0  0  0  0  0
    3.3082    0.1222   -1.7216 H   0  0  0  0  0
    2.0155    0.3818   -2.9129 H   0  0  0  0  0
    1.8393   -1.0722   -0.2268 H   0  0  0  0  0
    1.0929    0.4568   -0.6302 H   0  0  0  0  0
    3.9362   -3.5851   -4.1460 H   0  0  0  0  0
    5.0670   -6.6075   -7.7255 H   0  0  0  0  0
    7.3548   -6.1923   -8.5416 H   0  0  0  0  0
    7.5394   -2.5252   -6.7050 H   0  0  0  0  0
    2.3470   -6.1279   -5.2886 H   0  0  0  0  0
    3.9980   -6.7569   -5.3511 H   0  0  0  0  0
    2.9745   -6.7013   -6.8383 H   0  0  0  0  0
    5.8353    1.1058   -6.4365 H   0  0  0  0  0
    4.8482    1.7872   -5.1957 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 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL522019

>  <PubChem CID>
25129883

>  <Formula>
C15H20N6O

>  <Molecular Weight>
300.366000

>  <IUPAC Name>
4-(4-methoxypyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C15H20N6O/c1-20-5-7-21(8-6-20)14-9-12(18-15(16)19-14)11-10-17-4-3-13(11)22-2/h3-4,9-10H,5-8H2,1-2H3,(H2,16,18,19)

>  <InChI Key>
AHFXPIPYJSEMLQ-UHFFFAOYSA-N

