
 CHEMBL3670935

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3670935

>  <PubChem CID>
68379380

>  <Formula>
C28H38N4O3

>  <Molecular Weight>
478.637000

>  <IUPAC Name>
(2R)-3-[4-[(E)-3-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]prop-2-enyl]-4-hydroxypiperidin-1-yl]propane-1,2-diol

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCC4(CCN(CC4)CC(CO)O)O)C)C

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

>  <InChI Std. ID>
InChI=1S/C28H38N4O3/c1-4-26-25(27-29-20(2)16-21(3)32(27)30-26)17-23-9-7-22(8-10-23)6-5-11-28(35)12-14-31(15-13-28)18-24(34)19-33/h5-10,16,24,33-35H,4,11-15,17-19H2,1-3H3/b6-5+/t24-/m1/s1

>  <InChI Key>
UNCNIMAKVCFORU-QQHIZMLBSA-N

