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

CovInDB Inhibitor

CI003945

Name

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

Molecular Formula

C₂₈H₂₇ClN₈O₂

Molecular Weight

542.19 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H27ClN8O2/c1-3-24(38)36-12-6-7-18(14-36)37-28-25(27(30)31-16-32-28)26(34-37)17-10-11-23(20(29)13-17)39-15-21-19-8-4-5-9-22(19)35(2)33-21/h3-5,8-11,13,16,18H,1,6-7,12,14-15H2,2H3,(H2,30,31,32)/t18-/m1/s1

InChI Key

DOCSYEHHMOAFQS-GOSISDBHSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4nn(C)c5ccccc45)c(Cl)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

542.19 g/mol

Computed by RDKit

logP

4.05

Computed by ALOGPS

logS

-4.26

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

6

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

116.98 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.