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

CovInDB Inhibitor

CI003602

Name

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

Molecular Formula

C₂₄H₂₂N₆O₂

Molecular Weight

426.18 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H22N6O2/c1-2-20(31)29-13-12-17(14-29)30-24-21(23(25)26-15-27-24)22(28-30)16-8-10-19(11-9-16)32-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H2,25,26,27)/t17-/m1/s1

InChI Key

CLXHRDKUVCHURW-QGZVFWFLSA-N

Canonical SMILES

C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

426.18 g/mol

Computed by RDKit

logP

2.88

Computed by ALOGPS

logS

-4.11

Computed by ALOGPS

Heavy Atom Count

32

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.