(E)-N-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

CovInDB Inhibitor

CI001290

Name

(E)-N-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

Molecular Formula

C₂₄H₂₄ClF₂N₅O₂

Molecular Weight

487.9 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-methoxy-quinazolin-6-yl]-2-fluoro-4-(1-piperidyl)but-2-enamide

InChI

InChI=1S/C24H24ClF2N5O2/c1-34-22-13-20-16(23(29-14-28-20)30-15-5-6-18(26)17(25)11-15)12-21(22)31-24(33)19(27)7-10-32-8-3-2-4-9-32/h5-7,11-14H,2-4,8-10H2,1H3,(H,31,33)(H,28,29,30)/b19-7+

InChI Key

ZDRUKZASWZMRRR-FBCYGCLPSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN1CCCCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

487.9 g/mol

Computed by RDKit

logP

5.15

Computed by ALOGPS

logS

-5.01

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

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.