
 CHEMBL550392

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.6796    4.4021   -4.7374 C   0  0  0  0  0
    6.0052    3.5964   -3.5121 C   0  0  0  0  0
    5.4821    3.9090   -2.3150 C   0  0  0  0  0
    5.8174    3.1203   -1.1947 C   0  0  0  0  0
    5.4105    3.2086    0.0492 N   0  0  0  0  0
    6.0506    2.2024    0.7153 C   0  0  0  0  0
    6.8915    1.4936   -0.1358 C   0  0  0  0  0
    6.6953    2.0642   -1.3938 N   0  0  0  0  0
    7.1609    1.7854   -2.6941 C   0  0  0  0  0
    6.8402    2.5203   -3.7212 N   0  0  0  0  0
    8.0260    0.5861   -2.9076 C   0  0  0  0  0
    7.7892    0.3546    0.2004 C   0  0  0  0  0
    9.2075    0.7102    0.0684 N   0  0  0  0  0
    9.6913    1.5652    1.1814 C   0  0  0  0  0
    9.7653    0.8837    2.5717 C   0  0  0  0  0
   10.4573   -0.4281    2.5135 N   0  0  0  0  0
   10.0611   -1.2922    1.3858 C   0  0  0  0  0
   10.0580   -0.5064    0.0571 C   0  0  0  0  0
   10.5158   -1.0386    3.7829 C   0  0  0  0  0
   11.3847   -0.5101    4.7500 C   0  0  0  0  0
   11.4673   -1.0575    6.0342 C   0  0  0  0  0
   10.6720   -2.1457    6.3795 C   0  0  0  0  0
    9.8045   -2.6884    5.4378 C   0  0  0  0  0
    9.7320   -2.1421    4.1522 C   0  0  0  0  0
    5.7953    2.0264    2.1657 C   0  0  0  0  0
    5.4524    3.7426   -5.5814 H   0  0  0  0  0
    6.5326    5.0318   -5.0116 H   0  0  0  0  0
    4.8098    5.0500   -4.5835 H   0  0  0  0  0
    4.8157    4.7511   -2.1748 H   0  0  0  0  0
    8.1683    0.4281   -3.9831 H   0  0  0  0  0
    7.5526   -0.3157   -2.5185 H   0  0  0  0  0
    9.0137    0.7444   -2.4765 H   0  0  0  0  0
    7.5341   -0.4875   -0.4510 H   0  0  0  0  0
    7.5617   -0.0101    1.2079 H   0  0  0  0  0
    9.0909    2.4792    1.2549 H   0  0  0  0  0
   10.7005    1.9090    0.9156 H   0  0  0  0  0
   10.3005    1.5646    3.2449 H   0  0  0  0  0
    8.7524    0.7553    2.9725 H   0  0  0  0  0
   10.7692   -2.1250    1.2952 H   0  0  0  0  0
    9.0621   -1.7156    1.5363 H   0  0  0  0  0
   11.0860   -0.2062   -0.1860 H   0  0  0  0  0
    9.7449   -1.1694   -0.7588 H   0  0  0  0  0
   12.0255    0.3298    4.4943 H   0  0  0  0  0
   12.1553   -0.6332    6.7608 H   0  0  0  0  0
   10.7302   -2.5709    7.3782 H   0  0  0  0  0
    9.1769   -3.5353    5.7012 H   0  0  0  0  0
    9.0262   -2.5899    3.4619 H   0  0  0  0  0
    4.7562    2.2789    2.4035 H   0  0  0  0  0
    6.4496    2.6831    2.7473 H   0  0  0  0  0
    5.9640    0.9944    2.4859 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 46  1  0  0  0
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 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL550392

>  <PubChem CID>
45270021

>  <Formula>
C20H25N5

>  <Molecular Weight>
335.455000

>  <IUPAC Name>
2,5,7-trimethyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazo[1,2-c]pyrimidine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=NC(=C(N2C(=N1)C)CN3CCN(CC3)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=CC2=NC(=C(N2C(=N1)C)CN3CCN(CC3)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C20H25N5/c1-15-13-20-22-16(2)19(25(20)17(3)21-15)14-23-9-11-24(12-10-23)18-7-5-4-6-8-18/h4-8,13H,9-12,14H2,1-3H3

>  <InChI Key>
DNBHELXBRXDBSY-UHFFFAOYSA-N

