(E)-2-[(3S)-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

CI007638

Name

(E)-2-[(3S)-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

C29H28FN7O2

Molecular Weight

525.2288514 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-2-[(3S)-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/C29H28FN7O2/c1-18(2)13-19(15-31)29(38)36-12-6-7-20(16-36)37-28-25(27(32)33-17-34-28)26(35-37)23-11-10-22(14-24(23)30)39-21-8-4-3-5-9-21/h3-5,8-11,13-14,17-18,20H,6-7,12,16H2,1-2H3,(H2,32,33,34)/b19-13+/t20-/m0/s1

InChI Key

FXEUQEMBQKIUER-ACSPXDACSA-N

Canonical SMILES

CC(C)/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

525.2288514 g/mol

Computed by RDKit

logP

4.13

Computed by ALOGPS

logS

-4.4

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

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.