
 CHEMBL3640038

 51 54  0  0  0  0  0  0  0  0999 V2000
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    8.1493    0.7455   -0.0061 N   0  0  0  0  0
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    1.4217    4.0053   -6.5632 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3640038

>  <PubChem CID>
90442581

>  <Formula>
C20H23N7O

>  <Molecular Weight>
377.452000

>  <IUPAC Name>
[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC=C(C=N4)C

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC=C(C=N4)C

>  <InChI Std. ID>
InChI=1S/C20H23N7O/c1-14-12-21-20(22-13-14)25-17-7-5-11-26(15(17)2)19(28)16-6-3-4-8-18(16)27-23-9-10-24-27/h3-4,6,8-10,12-13,15,17H,5,7,11H2,1-2H3,(H,21,22,25)/t15-,17+/m0/s1

>  <InChI Key>
GHMOZDOVUXPZTP-DOTOQJQBSA-N

