(E)-2-[(3S)-3-(4-amino-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile

CovInDB Inhibitor

CI004929

Name

(E)-2-[(3S)-3-(4-amino-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile

Molecular Formula

C₃₀H₃₁N₇O₂

Molecular Weight

521.25 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-2-[(3S)-3-(4-amino-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile

InChI

InChI=1S/C30H31N7O2/c1-30(2,3)16-21(17-31)29(38)36-15-7-8-22(18-36)37-28-25(27(32)33-19-34-28)26(35-37)20-11-13-24(14-12-20)39-23-9-5-4-6-10-23/h4-6,9-14,16,19,22H,7-8,15,18H2,1-3H3,(H2,32,33,34)/b21-16-/t22-/m1/s1

InChI Key

BRHJRWOQJXUVRF-CSMMYAOASA-N

Canonical SMILES

CC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

521.25 g/mol

Computed by RDKit

logP

2.44

Computed by ALOGPS

logS

-3.6

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

122.95 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.