(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile

CovInDB Inhibitor

CI007633

Name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile

Molecular Formula

C29H26FN7O2

Molecular Weight

523.2132013 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile

InChI

InChI=1S/C29H26FN7O2/c30-24-14-22(39-21-6-2-1-3-7-21)10-11-23(24)26-25-27(32)33-17-34-28(25)37(35-26)20-5-4-12-36(16-20)29(38)19(15-31)13-18-8-9-18/h1-3,6-7,10-11,13-14,17-18,20H,4-5,8-9,12,16H2,(H2,32,33,34)/b19-13+/t20-/m1/s1

InChI Key

HILYOOWWARCXQC-UMSHPIDHSA-N

Canonical SMILES

N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

523.2132013 g/mol

Computed by RDKit

logP

4.19

Computed by ALOGPS

logS

-4.32

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

122.95 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.