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

CovInDB Inhibitor

CI003592

Name

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

Molecular Formula

C₂₆H₂₇N₅O₂

Molecular Weight

441.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H27N5O2/c1-3-19-9-7-10-20(15-19)29-26-21-16-23(24(33-2)17-22(21)27-18-28-26)30-25(32)11-8-14-31-12-5-4-6-13-31/h1,7-11,15-18H,4-6,12-14H2,2H3,(H,30,32)(H,27,28,29)/b11-8+

InChI Key

NAVGIMRWOWYNEP-DHZHZOJOSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

441.22 g/mol

Computed by RDKit

logP

3.91

Computed by ALOGPS

logS

-4.95

Computed by ALOGPS

Heavy Atom Count

33

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

7

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.