(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-cyclopentylprop-2-enamide

CovInDB Inhibitor

CI001744

Name

(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-cyclopentylprop-2-enamide

Molecular Formula

C₃₁H₃₄ClN₇O₃

Molecular Weight

588.1 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-cyclopentyl-prop-2-enamide

InChI

InChI=1S/C31H34ClN7O3/c1-38-12-14-39(15-13-38)24-10-11-27(28(18-24)41-2)36-31-34-20-26(32)30(37-31)42-25-9-5-8-23(17-25)35-29(40)22(19-33)16-21-6-3-4-7-21/h5,8-11,16-18,20-21H,3-4,6-7,12-15H2,1-2H3,(H,35,40)(H,34,36,37)/b22-16+

InChI Key

VIWDLIURJQYGKU-CJLVFECKSA-N

Canonical SMILES

COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/C3CCCC3)c2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

588.1 g/mol

Computed by RDKit

logP

5.44

Computed by ALOGPS

logS

-4.72

Computed by ALOGPS

Heavy Atom Count

42

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

9

Computed by RDKit

Topological Polar Surface Area

115.64 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.