5-[4-amino-1-[(3R)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-pyridylmethoxy)benzonitrile

CovInDB Inhibitor

CI004080

Name

5-[4-amino-1-[(3R)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-pyridylmethoxy)benzonitrile

Molecular Formula

C₂₆H₂₄N₈O₂

Molecular Weight

480.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

5-[4-amino-1-[(3R)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-pyridylmethoxy)benzonitrile

InChI

InChI=1S/C26H24N8O2/c1-2-22(35)33-11-5-7-20(14-33)34-26-23(25(28)30-16-31-26)24(32-34)17-8-9-21(18(12-17)13-27)36-15-19-6-3-4-10-29-19/h2-4,6,8-10,12,16,20H,1,5,7,11,14-15H2,(H2,28,30,31)/t20-/m1/s1

InChI Key

CCXRJBUULNYQSN-HXUWFJFHSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(C#N)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

480.2 g/mol

Computed by RDKit

logP

2.62

Computed by ALOGPS

logS

-3.89

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

135.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.