
 CHEMBL1762699

 74 78  0  0  0  0  0  0  0  0999 V2000
    0.2865    1.6673   -0.2523 C   0  0  0  0  0
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    2.2552   -0.6854    1.9903 C   0  0  0  0  0
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    4.9131    1.1676    1.2778 H   0  0  0  0  0
    6.3424    1.2220    3.3759 H   0  0  0  0  0
    6.6531    2.3290    5.5732 H   0  0  0  0  0
    2.7731    3.6932    5.6312 H   0  0  0  0  0
    2.2654    2.6621    3.4447 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1762699

>  <PubChem CID>
54584944

>  <Formula>
C31H34ClN7O

>  <Molecular Weight>
556.111000

>  <IUPAC Name>
N-benzyl-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CC(=O)N(CC2=CC=CC=C2)CC3=CC=NC=C3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC(=O)N(CC2=CC=CC=C2)CC3=CC=NC=C3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C31H34ClN7O/c32-28-8-6-25(7-9-28)12-16-34-31-35-17-13-29(36-31)38-20-18-37(19-21-38)24-30(40)39(22-26-4-2-1-3-5-26)23-27-10-14-33-15-11-27/h1-11,13-15,17H,12,16,18-24H2,(H,34,35,36)

>  <InChI Key>
OWGWIDVJYFPTSN-UHFFFAOYSA-N

