(E)-N-[4-[3-chloro-4-(3-pyridylmethylamino)anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002447

Name

(E)-N-[4-[3-chloro-4-(3-pyridylmethylamino)anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₉H₂₈ClN₇O₂

Molecular Weight

541.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-(3-pyridylmethylamino)anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C29H28ClN7O2/c1-37(2)11-5-7-28(38)36-26-13-22-25(14-27(26)39-3)34-18-20(15-31)29(22)35-21-8-9-24(23(30)12-21)33-17-19-6-4-10-32-16-19/h4-10,12-14,16,18,33H,11,17H2,1-3H3,(H,34,35)(H,36,38)/b7-5+

InChI Key

FRQFIGQZHAECJO-FNORWQNLSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(NCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

541.2 g/mol

Computed by RDKit

logP

4.22

Computed by ALOGPS

logS

-4.81

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

115.2 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.