N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI003537

Name

N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₂H₂₀N₄O₃

Molecular Weight

388.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C22H20N4O3/c1-4-15-7-6-8-16(11-15)25-22-17-12-19(26-21(27)5-2)20(29-10-9-28-3)13-18(17)23-14-24-22/h1,5-8,11-14H,2,9-10H2,3H3,(H,26,27)(H,23,24,25)

InChI Key

JVYVRTDXSDBWOT-UHFFFAOYSA-N

Canonical SMILES

C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)C=C)cc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

388.15 g/mol

Computed by RDKit

logP

3.19

Computed by ALOGPS

logS

-4.62

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

3

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

85.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.