
 CHEMBL3675726

 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3675726

>  <PubChem CID>
68378907

>  <Formula>
C29H38N6O2

>  <Molecular Weight>
502.663000

>  <IUPAC Name>
[4-[(E)-3-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]prop-2-enyl]piperazin-1-yl]-[(2S,3R)-3-hydroxypyrrolidin-2-yl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCN4CCN(CC4)C(=O)C5C(CCN5)O)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CN4CCN(CC4)C(=O)[C@@H]5[C@@H](CCN5)O)C)C

>  <InChI Std. ID>
InChI=1S/C29H38N6O2/c1-4-25-24(28-31-20(2)18-21(3)35(28)32-25)19-23-9-7-22(8-10-23)6-5-13-33-14-16-34(17-15-33)29(37)27-26(36)11-12-30-27/h5-10,18,26-27,30,36H,4,11-17,19H2,1-3H3/b6-5+/t26-,27+/m1/s1

>  <InChI Key>
CUTDZNGHWQIQSY-RDKRQUCRSA-N

