(E)-N-[4-[4-[benzyl(methyl)amino]-3-chloro-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002521

Name

(E)-N-[4-[4-[benzyl(methyl)amino]-3-chloro-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₂H₃₃ClN₆O₂

Molecular Weight

568.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[4-[benzyl(methyl)amino]-3-chloro-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C32H33ClN6O2/c1-5-41-30-18-27-25(17-28(30)37-31(40)12-9-15-38(2)3)32(23(19-34)20-35-27)36-24-13-14-29(26(33)16-24)39(4)21-22-10-7-6-8-11-22/h6-14,16-18,20H,5,15,21H2,1-4H3,(H,35,36)(H,37,40)/b12-9+

InChI Key

BMTLFVUIPBHECG-FMIVXFBMSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(N(C)Cc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

568.24 g/mol

Computed by RDKit

logP

5.69

Computed by ALOGPS

logS

-4.97

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

93.52 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.