N-[4-(3-chloro-4-fluoro-anilino)-7-[[1-[4-(hydroxyamino)-4-oxo-butyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI006772

Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[[1-[4-(hydroxyamino)-4-oxo-butyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₄H₂₂ClFN₈O₄

Molecular Weight

540.1436571 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[[1-[4-(hydroxyamino)-4-oxo-butyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C24H22ClFN8O4/c1-2-22(35)30-20-9-16-19(27-13-28-24(16)29-14-5-6-18(26)17(25)8-14)10-21(20)38-12-15-11-34(33-31-15)7-3-4-23(36)32-37/h2,5-6,8-11,13,37H,1,3-4,7,12H2,(H,30,35)(H,32,36)(H,27,28,29)

InChI Key

NYYMSVYTUYTODA-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

540.1436571 g/mol

Computed by RDKit

logP

2.299

Computed by ALOGPS

logS

-5.064

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

156.18 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.