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

CovInDB Inhibitor

CI001739

Name

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

Molecular Formula

C₃₀H₂₈ClN₇O₄

Molecular Weight

586 g/mol

Structure

  Warhead   Similar Compounds

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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-(2-furyl)prop-2-enamide

InChI

InChI=1S/C30H28ClN7O4/c1-37-10-12-38(13-11-37)22-8-9-26(27(17-22)40-2)35-30-33-19-25(31)29(36-30)42-24-6-3-5-21(16-24)34-28(39)20(18-32)15-23-7-4-14-41-23/h3-9,14-17,19H,10-13H2,1-2H3,(H,34,39)(H,33,35,36)/b20-15+

InChI Key

YBTSHGYBHACPMA-HMMYKYKNSA-N

Canonical SMILES

COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccco3)c2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

586 g/mol

Computed by RDKit

logP

5.03

Computed by ALOGPS

logS

-3.5

Computed by ALOGPS

Heavy Atom Count

42

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

128.78 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.