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

CovInDB Inhibitor

CI003583

Name

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

Molecular Formula

C₂₆H₂₇ClFN₅O₂

Molecular Weight

495.18 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-(dicyclopropylamino)but-2-enamide

InChI

InChI=1S/C26H27ClFN5O2/c1-2-35-24-14-22-19(26(30-15-29-22)31-16-5-10-21(28)20(27)12-16)13-23(24)32-25(34)4-3-11-33(17-6-7-17)18-8-9-18/h3-5,10,12-15,17-18H,2,6-9,11H2,1H3,(H,32,34)(H,29,30,31)/b4-3+

InChI Key

GRONIBCTGDZIRO-ONEGZZNKSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

495.18 g/mol

Computed by RDKit

logP

5.37

Computed by ALOGPS

logS

-4.99

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

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.