(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethyl-pent-2-enenitrile

CovInDB Inhibitor

CI007632

Name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethyl-pent-2-enenitrile

Molecular Formula

C30H30FN7O3

Molecular Weight

555.239416 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]-5-hydroxy-4,4-dimethyl-pent-2-enenitrile

InChI

InChI=1S/C30H30FN7O3/c1-30(2,17-39)14-19(15-32)29(40)37-12-6-7-20(16-37)38-28-25(27(33)34-18-35-28)26(36-38)23-11-10-22(13-24(23)31)41-21-8-4-3-5-9-21/h3-5,8-11,13-14,18,20,39H,6-7,12,16-17H2,1-2H3,(H2,33,34,35)/b19-14+/t20-/m1/s1

InChI Key

FCGPRKNSMUGCDI-IAERKFLBSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

555.239416 g/mol

Computed by RDKit

logP

3.63

Computed by ALOGPS

logS

-4.37

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

143.18 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.