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

CovInDB Inhibitor

CI005106

Name

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

Molecular Formula

C₂₅H₂₉ClFN₅O₃

Molecular Weight

501.1942957 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-propoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C25H29ClFN5O3/c1-4-10-34-11-12-35-23-15-21-18(14-22(23)31-24(33)6-5-9-32(2)3)25(29-16-28-21)30-17-7-8-20(27)19(26)13-17/h5-8,13-16H,4,9-12H2,1-3H3,(H,31,33)(H,28,29,30)/b6-5+

InChI Key

HFSSHOGNUBJRFO-AATRIKPKSA-N

Canonical SMILES

CCCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

501.1942957 g/mol

Computed by RDKit

logP

4.392

Computed by ALOGPS

logS

-6.618

Computed by ALOGPS

Heavy Atom Count

35

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

12

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.