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

CovInDB Inhibitor

CI003582

Name

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

Molecular Formula

C₂₇H₂₉ClFN₅O₃

Molecular Weight

525.19 g/mol

Structure

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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-(dicyclopropylamino)but-2-enamide

InChI

InChI=1S/C27H29ClFN5O3/c1-36-11-12-37-25-15-23-20(27(31-16-30-23)32-17-4-9-22(29)21(28)13-17)14-24(25)33-26(35)3-2-10-34(18-5-6-18)19-7-8-19/h2-4,9,13-16,18-19H,5-8,10-12H2,1H3,(H,33,35)(H,30,31,32)/b3-2+

InChI Key

VGQBOXGKYXVVED-NSCUHMNNSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C1CC1)C1CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

525.19 g/mol

Computed by RDKit

logP

5.15

Computed by ALOGPS

logS

-4.96

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

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.