(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

CovInDB Inhibitor

CI003571

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

Molecular Formula

C₂₆H₂₉ClFN₅O₃

Molecular Weight

513.19 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

InChI

InChI=1S/C26H29ClFN5O3/c1-35-12-13-36-24-16-22-19(26(30-17-29-22)31-18-7-8-21(28)20(27)14-18)15-23(24)32-25(34)6-5-11-33-9-3-2-4-10-33/h5-8,14-17H,2-4,9-13H2,1H3,(H,32,34)(H,29,30,31)/b6-5+

InChI Key

PBUHNKLFJPQTHB-AATRIKPKSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

513.19 g/mol

Computed by RDKit

logP

4.75

Computed by ALOGPS

logS

-4.83

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.