(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

CovInDB Inhibitor

CI003593

Name

(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

Molecular Formula

C₂₇H₂₉N₅O₂

Molecular Weight

455.23 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

InChI

InChI=1S/C27H29N5O2/c1-3-20-10-8-11-21(16-20)30-27-22-17-24(25(34-4-2)18-23(22)28-19-29-27)31-26(33)12-9-15-32-13-6-5-7-14-32/h1,8-12,16-19H,4-7,13-15H2,2H3,(H,31,33)(H,28,29,30)/b12-9+

InChI Key

IMLBZWHQWRDARS-FMIVXFBMSA-N

Canonical SMILES

C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

455.23 g/mol

Computed by RDKit

logP

4.52

Computed by ALOGPS

logS

-5

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

79.38 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.