
 CHEMBL1762698

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.2227    1.7037   -0.1920 C   0  0  0  0  0
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    5.8819    2.5951    5.6113 H   0  0  0  0  0
    3.1692    3.0549    5.3696 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1762698

>  <PubChem CID>
54584943

>  <Formula>
C29H32ClN7O2

>  <Molecular Weight>
546.072000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CC(=O)N(CC2=CC=NC=C2)CC3=CC=CO3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC(=O)N(CC2=CC=NC=C2)CC3=CC=CO3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C29H32ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h1-8,10-12,14,19H,9,13,15-18,20-22H2,(H,32,33,34)

>  <InChI Key>
YLXAZKZWRUFTSA-UHFFFAOYSA-N

