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

CovInDB Inhibitor

CI004020

Name

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

Molecular Formula

C₂₇H₂₇ClN₆O₄S

Molecular Weight

566.15 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H27ClN6O4S/c1-3-23(35)33-11-5-7-19(14-33)34-27-24(26(29)30-16-31-27)25(32-34)18-9-10-22(21(28)13-18)38-15-17-6-4-8-20(12-17)39(2,36)37/h3-4,6,8-10,12-13,16,19H,1,5,7,11,14-15H2,2H3,(H2,29,30,31)/t19-/m1/s1

InChI Key

ZPPJBTIZZYNSCD-LJQANCHMSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(S(C)(=O)=O)c4)c(Cl)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

566.15 g/mol

Computed by RDKit

logP

3

Computed by ALOGPS

logS

-4.85

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

133.3 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.