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

CovInDB Inhibitor

CI003580

Name

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

Molecular Formula

C₂₅H₂₅ClFN₅O₂

Molecular Weight

481.17 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H25ClFN5O2/c1-34-23-13-21-18(25(29-14-28-21)30-15-4-9-20(27)19(26)11-15)12-22(23)31-24(33)3-2-10-32(16-5-6-16)17-7-8-17/h2-4,9,11-14,16-17H,5-8,10H2,1H3,(H,31,33)(H,28,29,30)/b3-2+

InChI Key

YIZJGXYGVQMQIR-NSCUHMNNSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C1CC1)C1CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

481.17 g/mol

Computed by RDKit

logP

5.14

Computed by ALOGPS

logS

-4.91

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

79.38 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.