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

CovInDB Inhibitor

CI004113

Name

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

Molecular Formula

C₁₉H₂₀N₆O

Molecular Weight

348.17 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C19H20N6O/c1-2-15(26)24-10-6-9-14(11-24)25-19-16(18(20)21-12-22-19)17(23-25)13-7-4-3-5-8-13/h2-5,7-8,12,14H,1,6,9-11H2,(H2,20,21,22)/t14-/m1/s1

InChI Key

FQHKBIFWCMDDDS-CQSZACIVSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

348.17 g/mol

Computed by RDKit

logP

2.2

Computed by ALOGPS

logS

-3.18

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

89.93 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.