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

CovInDB Inhibitor

CI001734

Name

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

Molecular Formula

C₃₂H₂₉ClN₈O₅

Molecular Weight

641.1 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-nitrophenyl)prop-2-enamide

InChI

InChI=1S/C32H29ClN8O5/c1-39-12-14-40(15-13-39)25-10-11-28(29(18-25)45-2)37-32-35-20-27(33)31(38-32)46-26-5-3-4-23(17-26)36-30(42)22(19-34)16-21-6-8-24(9-7-21)41(43)44/h3-11,16-18,20H,12-15H2,1-2H3,(H,36,42)(H,35,37,38)/b22-16+

InChI Key

XIZYRQIICPHFQR-CJLVFECKSA-N

Canonical SMILES

COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)c2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

641.1 g/mol

Computed by RDKit

logP

5.43

Computed by ALOGPS

logS

-4.92

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

11

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

158.78 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.