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

CovInDB Inhibitor

CI003587

Name

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

Molecular Formula

C₂₂H₁₉ClF₃N₅O₂

Molecular Weight

477.12 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-(difluoromethoxy)quinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide

InChI

InChI=1S/C22H19ClF3N5O2/c23-15-8-13(5-6-16(15)24)30-21-14-9-18(31-20(32)2-1-7-27-12-3-4-12)19(33-22(25)26)10-17(14)28-11-29-21/h1-2,5-6,8-12,22,27H,3-4,7H2,(H,31,32)(H,28,29,30)/b2-1+

InChI Key

XNOARGPJYCCLKI-OWOJBTEDSA-N

Canonical SMILES

O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

477.12 g/mol

Computed by RDKit

logP

4.35

Computed by ALOGPS

logS

-5.03

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

88.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.