(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-(3-oxopiperazin-1-yl)pent-2-enenitrile

CovInDB Inhibitor

CI007648

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-(3-oxopiperazin-1-yl)pent-2-enenitrile

Molecular Formula

C33H34FN9O3

Molecular Weight

623.2768642 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-(3-oxopiperazin-1-yl)pent-2-enenitrile

InChI

InChI=1S/C33H34FN9O3/c1-33(2,42-14-12-37-27(44)19-42)16-21(17-35)32(45)41-13-6-7-22(18-41)43-31-28(30(36)38-20-39-31)29(40-43)25-11-10-24(15-26(25)34)46-23-8-4-3-5-9-23/h3-5,8-11,15-16,20,22H,6-7,12-14,18-19H2,1-2H3,(H,37,44)(H2,36,38,39)/b21-16+/t22-/m1/s1

InChI Key

YIIHGHCCCVHHLX-QEQIRTOISA-N

Canonical SMILES

CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNC(=O)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

623.2768642 g/mol

Computed by RDKit

logP

3.41

Computed by ALOGPS

logS

-4.21

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

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

155.29 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.