(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

CovInDB Inhibitor

CI001339

Name

(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

Molecular Formula

C₂₁H₂₀ClF₂N₅O₂

Molecular Weight

447.9 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C21H20ClF2N5O2/c1-29(2)7-6-16(24)21(30)28-18-9-13-17(10-19(18)31-3)25-11-26-20(13)27-12-4-5-15(23)14(22)8-12/h4-6,8-11H,7H2,1-3H3,(H,28,30)(H,25,26,27)/b16-6-

InChI Key

MJLGATKKRYTQPD-SOFYXZRVSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

447.9 g/mol

Computed by RDKit

logP

4.18

Computed by ALOGPS

logS

-4.8

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

79.38 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.