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

CovInDB Inhibitor

CI003584

Name

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

Molecular Formula

C₂₃H₂₃ClFN₅O₂

Molecular Weight

455.15 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-ethoxy-quinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide

InChI

InChI=1S/C23H23ClFN5O2/c1-2-32-21-12-19-16(11-20(21)30-22(31)4-3-9-26-14-5-6-14)23(28-13-27-19)29-15-7-8-18(25)17(24)10-15/h3-4,7-8,10-14,26H,2,5-6,9H2,1H3,(H,30,31)(H,27,28,29)/b4-3+

InChI Key

KOMMDNGJCLCAHZ-ONEGZZNKSA-N

Canonical SMILES

CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

455.15 g/mol

Computed by RDKit

logP

4.21

Computed by ALOGPS

logS

-5.07

Computed by ALOGPS

Heavy Atom Count

32

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.