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

CovInDB Inhibitor

CI004176

Name

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

Molecular Formula

C₂₆H₂₄ClFN₆O₂

Molecular Weight

506.16 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H24ClFN6O2/c1-2-22(35)33-11-3-4-19(13-33)34-26-23(25(29)30-15-31-26)24(32-34)17-7-10-21(20(27)12-17)36-14-16-5-8-18(28)9-6-16/h2,5-10,12,15,19H,1,3-4,11,13-14H2,(H2,29,30,31)/t19-/m1/s1

InChI Key

ZRTQMESFFMZJOM-LJQANCHMSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccc(F)cc4)c(Cl)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

506.16 g/mol

Computed by RDKit

logP

4.32

Computed by ALOGPS

logS

-4.86

Computed by ALOGPS

Heavy Atom Count

36

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

6

Computed by RDKit

Topological Polar Surface Area

99.16 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.