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

CovInDB Inhibitor

CI003996

Name

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

Molecular Formula

C₂₆H₂₅ClN₆O₂

Molecular Weight

488.17 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H25ClN6O2/c1-2-22(34)32-12-6-9-19(14-32)33-26-23(25(28)29-16-30-26)24(31-33)18-10-11-21(20(27)13-18)35-15-17-7-4-3-5-8-17/h2-5,7-8,10-11,13,16,19H,1,6,9,12,14-15H2,(H2,28,29,30)/t19-/m1/s1

InChI Key

NPFWLQMYVZWBDU-LJQANCHMSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

488.17 g/mol

Computed by RDKit

logP

4.05

Computed by ALOGPS

logS

-4.86

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

99.16 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.