(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-ethoxy-quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide

CovInDB Inhibitor

CI003575

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-ethoxy-quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide

Molecular Formula

C₂₄H₂₅ClFN₅O₂

Molecular Weight

469.17 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-ethoxy-quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide

InChI

InChI=1S/C24H25ClFN5O2/c1-3-33-22-13-20-17(12-21(22)30-23(32)5-4-10-31(2)16-7-8-16)24(28-14-27-20)29-15-6-9-19(26)18(25)11-15/h4-6,9,11-14,16H,3,7-8,10H2,1-2H3,(H,30,32)(H,27,28,29)/b5-4+

InChI Key

QQRIPCOSROOLJG-SNAWJCMRSA-N

Canonical SMILES

CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C1CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

469.17 g/mol

Computed by RDKit

logP

4.81

Computed by ALOGPS

logS

-4.75

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

79.38 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.