N-[4-(3-chloro-4-fluoro-anilino)-7-[2-(4-hydroxybutoxy)ethoxy]quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002130

Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[2-(4-hydroxybutoxy)ethoxy]quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₃H₂₄ClFN₄O₄

Molecular Weight

474.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[2-(4-hydroxybutoxy)ethoxy]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C23H24ClFN4O4/c1-2-22(31)29-20-12-16-19(13-21(20)33-10-9-32-8-4-3-7-30)26-14-27-23(16)28-15-5-6-18(25)17(24)11-15/h2,5-6,11-14,30H,1,3-4,7-10H2,(H,29,31)(H,26,27,28)

InChI Key

HVRIYPDAXABTLC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCO

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

474.15 g/mol

Computed by RDKit

logP

3.76

Computed by ALOGPS

logS

-4.61

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

105.6 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.