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

CovInDB Inhibitor

CI007623

Name

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

Molecular Formula

C34H38FN9O2

Molecular Weight

623.3132497 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]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile

InChI

InChI=1S/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/b23-19+/t24-/m1/s1

InChI Key

NNGVMERLTTVLQP-UKPAFZAXSA-N

Canonical SMILES

CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

623.3132497 g/mol

Computed by RDKit

logP

3.77

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

129.43 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.