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

CovInDB Inhibitor

CI003845

Name

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

Molecular Formula

C₁₉H₂₀N₆O₂

Molecular Weight

364.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C19H20N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h2,5-8,11,13,26H,1,3-4,9-10H2,(H2,20,21,22)/t13-/m1/s1

InChI Key

VRKPYFGIHAMROD-CYBMUJFWSA-N

Canonical SMILES

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

Cocrystal structures

6QG4

Molecular Weight

364.16 g/mol

Computed by RDKit

logP

1.15

Computed by ALOGPS

logS

-2.99

Computed by ALOGPS

Heavy Atom Count

27

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

110.16 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.