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

CovInDB Inhibitor

CI003560

Name

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

Molecular Formula

C₂₃H₂₅BrFN₅O₃

Molecular Weight

517.11 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H25BrFN5O3/c1-30(2)8-4-5-22(31)28-20-12-16-19(13-21(20)33-10-9-32-3)26-14-27-23(16)29-18-7-6-15(24)11-17(18)25/h4-7,11-14H,8-10H2,1-3H3,(H,28,31)(H,26,27,29)/b5-4+

InChI Key

OILOIHUEWGRDJX-SNAWJCMRSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

517.11 g/mol

Computed by RDKit

logP

4.09

Computed by ALOGPS

logS

-4.61

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.