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

CovInDB Inhibitor

CI003559

Name

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

Molecular Formula

C₂₃H₂₅ClFN₅O₃

Molecular Weight

473.16 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-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C23H25ClFN5O3/c1-30(2)8-4-5-22(31)29-20-12-16-19(13-21(20)33-10-9-32-3)26-14-27-23(16)28-15-6-7-18(25)17(24)11-15/h4-7,11-14H,8-10H2,1-3H3,(H,29,31)(H,26,27,28)/b5-4+

InChI Key

ATTGQOMUGKVOSB-SNAWJCMRSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

473.16 g/mol

Computed by RDKit

logP

3.78

Computed by ALOGPS

logS

-4.59

Computed by ALOGPS

Heavy Atom Count

33

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

10

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.