1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI003725

Name

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₄H₂₅ClN₈O₂

Molecular Weight

492.18 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C24H25ClN8O2/c1-3-20(34)32-9-4-5-16(12-32)33-24-21(23(26)28-14-29-24)22(30-33)15-6-7-18(17(25)11-15)35-13-19-27-8-10-31(19)2/h3,6-8,10-11,14,16H,1,4-5,9,12-13H2,2H3,(H2,26,28,29)/t16-/m1/s1

InChI Key

IDPFQFBOJCHECD-MRXNPFEDSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4nccn4C)c(Cl)c3)c3c(N)ncnc32)C1

Cocrystal structures

5GNK

Molecular Weight

492.18 g/mol

Computed by RDKit

logP

2.92

Computed by ALOGPS

logS

-3.57

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

116.98 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.