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

CovInDB Inhibitor

CI005109

Name

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

Molecular Formula

C₂₆H₃₁ClFN₅O₃

Molecular Weight

515.2099458 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H31ClFN5O3/c1-4-33(5-2)11-7-8-25(34)32-23-15-19-22(16-24(23)36-13-12-35-6-3)29-17-30-26(19)31-18-9-10-21(28)20(27)14-18/h7-10,14-17H,4-6,11-13H2,1-3H3,(H,32,34)(H,29,30,31)/b8-7+

InChI Key

CYQSRZQWLBOOCC-BQYQJAHWSA-N

Canonical SMILES

CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC)CC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

515.2099458 g/mol

Computed by RDKit

logP

4.662

Computed by ALOGPS

logS

-6.003

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.