(E)-4-[cyclopropyl(methyl)amino]-N-[4-(3-ethynylanilino)-7-methoxy-quinazolin-6-yl]but-2-enamide

CovInDB Inhibitor

CI003594

Name

(E)-4-[cyclopropyl(methyl)amino]-N-[4-(3-ethynylanilino)-7-methoxy-quinazolin-6-yl]but-2-enamide

Molecular Formula

C₂₅H₂₅N₅O₂

Molecular Weight

427.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-4-[cyclopropyl(methyl)amino]-N-[4-(3-ethynylanilino)-7-methoxy-quinazolin-6-yl]but-2-enamide

InChI

InChI=1S/C25H25N5O2/c1-4-17-7-5-8-18(13-17)28-25-20-14-22(23(32-3)15-21(20)26-16-27-25)29-24(31)9-6-12-30(2)19-10-11-19/h1,5-9,13-16,19H,10-12H2,2-3H3,(H,29,31)(H,26,27,28)/b9-6+

InChI Key

RUQDSCKLVMLTGG-RMKNXTFCSA-N

Canonical SMILES

C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN(C)C4CC4)cc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

427.2 g/mol

Computed by RDKit

logP

3.5

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

32

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.