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

CovInDB Inhibitor

CI004064

Name

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

Molecular Formula

C₂₂H₂₃N₇O

Molecular Weight

401.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1

InChI Key

KFYRXHYWURCCBT-CQSZACIVSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C)c4ccccc34)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

401.2 g/mol

Computed by RDKit

logP

2.38

Computed by ALOGPS

logS

-3.17

Computed by ALOGPS

Heavy Atom Count

30

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

3

Computed by RDKit

Topological Polar Surface Area

94.86 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.