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

CovInDB Inhibitor

CI003589

Name

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

Molecular Formula

C₂₃H₂₁ClF₃N₅O₂

Molecular Weight

491.13 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]-4-[(3,3-difluorocyclobutyl)amino]but-2-enamide

InChI

InChI=1S/C23H21ClF3N5O2/c1-34-20-9-18-15(22(30-12-29-18)31-13-4-5-17(25)16(24)7-13)8-19(20)32-21(33)3-2-6-28-14-10-23(26,27)11-14/h2-5,7-9,12,14,28H,6,10-11H2,1H3,(H,32,33)(H,29,30,31)/b3-2+

InChI Key

VWXKRRPPMLCBGB-NSCUHMNNSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC(F)(F)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

491.13 g/mol

Computed by RDKit

logP

3.87

Computed by ALOGPS

logS

-5.08

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

3

Computed by RDKit

Rotatable Bond Count

8

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.