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

CovInDB Inhibitor

CI003574

Name

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

Molecular Formula

C₂₅H₂₇ClFN₅O₃

Molecular Weight

499.18 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-[cyclopropyl(methyl)amino]but-2-enamide

InChI

InChI=1S/C25H27ClFN5O3/c1-32(17-6-7-17)9-3-4-24(33)31-22-13-18-21(14-23(22)35-11-10-34-2)28-15-29-25(18)30-16-5-8-20(27)19(26)12-16/h3-5,8,12-15,17H,6-7,9-11H2,1-2H3,(H,31,33)(H,28,29,30)/b4-3+

InChI Key

TWYABWUURBRPAF-ONEGZZNKSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

499.18 g/mol

Computed by RDKit

logP

4.53

Computed by ALOGPS

logS

-4.77

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

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.