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

CovInDB Inhibitor

CI001738

Name

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

Molecular Formula

C₃₁H₂₉ClN₈O₃

Molecular Weight

597.1 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-(4-pyridyl)prop-2-enamide

InChI

InChI=1S/C31H29ClN8O3/c1-39-12-14-40(15-13-39)24-6-7-27(28(18-24)42-2)37-31-35-20-26(32)30(38-31)43-25-5-3-4-23(17-25)36-29(41)22(19-33)16-21-8-10-34-11-9-21/h3-11,16-18,20H,12-15H2,1-2H3,(H,36,41)(H,35,37,38)/b22-16+

InChI Key

KKHTVOVHPASEPI-CJLVFECKSA-N

Canonical SMILES

COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccncc3)c2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

597.1 g/mol

Computed by RDKit

logP

4.6

Computed by ALOGPS

logS

-4.68

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

128.53 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.