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

CovInDB Inhibitor

CI003891

Name

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

Molecular Formula

C₂₆H₂₆N₆O₂

Molecular Weight

454.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H26N6O2/c1-2-22(33)31-14-6-9-20(15-31)32-26-23(25(27)28-17-29-26)24(30-32)19-10-12-21(13-11-19)34-16-18-7-4-3-5-8-18/h2-5,7-8,10-13,17,20H,1,6,9,14-16H2,(H2,27,28,29)/t20-/m1/s1

InChI Key

PFKBFIRSOSQBAI-HXUWFJFHSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

454.21 g/mol

Computed by RDKit

logP

3.41

Computed by ALOGPS

logS

-4.52

Computed by ALOGPS

Heavy Atom Count

34

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.