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

CovInDB Inhibitor

CI004915

Name

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

Molecular Formula

C₂₅H₂₃ClN₆O₂

Molecular Weight

474.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H23ClN6O2/c26-13-12-21(33)31-14-4-5-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15H2,(H2,27,28,29)/b13-12+

InChI Key

FMGBEKGXYQMEFL-OUKQBFOZSA-N

Canonical SMILES

Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/Cl)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

474.16 g/mol

Computed by RDKit

logP

3.75

Computed by ALOGPS

logS

-4.75

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

5

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.