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

CovInDB Inhibitor

CI007630

Name

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

Molecular Formula

C29H29FN8O2

Molecular Weight

540.2397504 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C29H29FN8O2/c1-29(2,33)14-18(15-31)28(39)37-12-6-7-19(16-37)38-27-24(26(32)34-17-35-27)25(36-38)22-11-10-21(13-23(22)30)40-20-8-4-3-5-9-20/h3-5,8-11,13-14,17,19H,6-7,12,16,33H2,1-2H3,(H2,32,34,35)/b18-14+/t19-/m1/s1

InChI Key

FGOLQFDTXCZDBI-YWXUCKCNSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

540.2397504 g/mol

Computed by RDKit

logP

3.3

Computed by ALOGPS

logS

-4.26

Computed by ALOGPS

Heavy Atom Count

40

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

6

Computed by RDKit

Topological Polar Surface Area

148.97 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.