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

CovInDB Inhibitor

CI003745

Name

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

Molecular Formula

C₁₉H₁₉FN₆O

Molecular Weight

366.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C19H19FN6O/c1-2-15(27)25-9-3-4-14(10-25)26-19-16(18(21)22-11-23-19)17(24-26)12-5-7-13(20)8-6-12/h2,5-8,11,14H,1,3-4,9-10H2,(H2,21,22,23)/t14-/m1/s1

InChI Key

YAIAASVNLOEORF-CQSZACIVSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

366.16 g/mol

Computed by RDKit

logP

2.21

Computed by ALOGPS

logS

-3.34

Computed by ALOGPS

Heavy Atom Count

27

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

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No similar natural compounds found for this inhibitor.