
 CHEMBL492900

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.2197   -0.2903    0.9926 C   0  0  0  0  0
    1.6518   -0.0944    0.5880 C   0  0  0  0  0
    2.2208    1.1663    0.4048 C   0  0  0  0  0
    3.5228    1.3223    0.0752 N   0  0  0  0  0
    4.2433    0.2244   -0.1163 C   0  0  0  0  0
    3.7676   -1.0147   -0.0664 N   0  0  0  0  0
    2.4785   -1.1776    0.2812 C   0  0  0  0  0
    1.9372   -2.4792    0.2551 N   0  0  0  0  0
    2.0154   -3.1501    1.5696 C   0  0  0  0  0
    1.2458   -4.4948    1.4884 C   0  0  0  0  0
    1.6970   -5.4209    0.4218 N   0  0  0  0  0
    1.7994   -4.6841   -0.8616 C   0  0  0  0  0
    2.5443   -3.3272   -0.7956 C   0  0  0  0  0
    2.9605   -6.0635    0.7742 C   0  0  0  0  0
    5.5692    0.3882   -0.4646 N   0  0  0  0  0
    1.4955    2.4584    0.5090 C   0  0  0  0  0
    0.2252    2.6591   -0.0627 C   0  0  0  0  0
   -0.4430    3.8833    0.0485 C   0  0  0  0  0
    0.1624    4.9567    0.7049 C   0  0  0  0  0
    1.4400    4.7977    1.2425 C   0  0  0  0  0
    2.0945    3.5636    1.1454 C   0  0  0  0  0
   -0.5202    6.2106    0.8168 C   0  0  0  0  0
   -1.0834    7.2242    0.9075 N   0  0  0  0  0
    0.0686   -1.2030    1.5725 H   0  0  0  0  0
   -0.4220   -0.3439    0.1085 H   0  0  0  0  0
   -0.1247    0.5167    1.6473 H   0  0  0  0  0
    1.5641   -2.5413    2.3606 H   0  0  0  0  0
    3.0603   -3.3258    1.8558 H   0  0  0  0  0
    1.2739   -4.9985    2.4620 H   0  0  0  0  0
    0.1864   -4.2725    1.2999 H   0  0  0  0  0
    2.2624   -5.3201   -1.6266 H   0  0  0  0  0
    0.7764   -4.4953   -1.2134 H   0  0  0  0  0
    3.6095   -3.5074   -0.5985 H   0  0  0  0  0
    2.4581   -2.8369   -1.7735 H   0  0  0  0  0
    3.2548   -6.7769   -0.0036 H   0  0  0  0  0
    2.8446   -6.6432    1.6969 H   0  0  0  0  0
    3.7826   -5.3555    0.9168 H   0  0  0  0  0
    5.8766   -0.4140   -0.9955 H   0  0  0  0  0
    5.6903    1.2961   -0.8917 H   0  0  0  0  0
   -0.2606    1.8621   -0.6204 H   0  0  0  0  0
   -1.4326    3.9927   -0.3892 H   0  0  0  0  0
    1.9424    5.6268    1.7367 H   0  0  0  0  0
    3.0963    3.4632    1.5652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL492900

>  <PubChem CID>
25131232

>  <Formula>
C17H20N6

>  <Molecular Weight>
308.389000

>  <IUPAC Name>
4-[2-amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(N=C(N=C1N2CCN(CC2)C)N)C3=CC=C(C=C3)C#N

>  <Isomeric SMILES>
CC1=C(N=C(N=C1N2CCN(CC2)C)N)C3=CC=C(C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C17H20N6/c1-12-15(14-5-3-13(11-18)4-6-14)20-17(19)21-16(12)23-9-7-22(2)8-10-23/h3-6H,7-10H2,1-2H3,(H2,19,20,21)

>  <InChI Key>
IJNQMDBYMJTFDZ-UHFFFAOYSA-N

