(E)-N-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

CovInDB Inhibitor

CI001495

Name

(E)-N-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

Molecular Formula

C₂₈H₂₆ClF₂N₅O₃

Molecular Weight

554 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H26ClF2N5O3/c1-36(2)10-9-22(31)28(37)35-24-13-20-23(14-26(24)38-3)32-16-33-27(20)34-19-7-8-25(21(29)12-19)39-15-17-5-4-6-18(30)11-17/h4-9,11-14,16H,10,15H2,1-3H3,(H,35,37)(H,32,33,34)/b22-9+

InChI Key

YGVOTPAIXFJINL-LSFURLLWSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

554 g/mol

Computed by RDKit

logP

5.72

Computed by ALOGPS

logS

-5.53

Computed by ALOGPS

Heavy Atom Count

39

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

10

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.