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

CovInDB Inhibitor

CI004091

Name

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

Molecular Formula

C₂₆H₂₃ClF₂N₆O₂

Molecular Weight

524.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H23ClF2N6O2/c1-2-22(36)34-9-3-4-17(12-34)35-26-23(25(30)31-14-32-26)24(33-35)16-6-8-21(18(27)11-16)37-13-15-5-7-19(28)20(29)10-15/h2,5-8,10-11,14,17H,1,3-4,9,12-13H2,(H2,30,31,32)/t17-/m1/s1

InChI Key

OOJBLPVCCHVXGE-QGZVFWFLSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccc(F)c(F)c4)c(Cl)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

524.15 g/mol

Computed by RDKit

logP

4.36

Computed by ALOGPS

logS

-5.05

Computed by ALOGPS

Heavy Atom Count

37

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.