
 CHEMBL558838

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL558838

>  <PubChem CID>
16121920

>  <Formula>
C21H28N6O

>  <Molecular Weight>
380.496000

>  <IUPAC Name>
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N,N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C2=CN=C(N=C2N1)N(C)C)CN3CCN(CC3)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CC1=C(C2=CN=C(N=C2N1)N(C)C)CN3CCN(CC3)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C21H28N6O/c1-15-17(16-13-22-21(25(2)3)24-20(16)23-15)14-26-9-11-27(12-10-26)18-7-5-6-8-19(18)28-4/h5-8,13H,9-12,14H2,1-4H3,(H,22,23,24)

>  <InChI Key>
ADAZZWTYEBRRHE-UHFFFAOYSA-N

