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

CovInDB Inhibitor

CI003588

Name

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

Molecular Formula

C₂₃H₂₀ClF₄N₅O₂

Molecular Weight

509.12 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-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide

InChI

InChI=1S/C23H20ClF4N5O2/c24-16-8-14(5-6-17(16)25)32-22-15-9-19(33-21(34)2-1-7-29-13-3-4-13)20(35-11-23(26,27)28)10-18(15)30-12-31-22/h1-2,5-6,8-10,12-13,29H,3-4,7,11H2,(H,33,34)(H,30,31,32)/b2-1+

InChI Key

UGIWQEBCVHKHIW-OWOJBTEDSA-N

Canonical SMILES

O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(F)(F)F

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

509.12 g/mol

Computed by RDKit

logP

4.3

Computed by ALOGPS

logS

-5.14

Computed by ALOGPS

Heavy Atom Count

35

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.