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

CovInDB Inhibitor

CI003552

Name

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

Molecular Formula

C₂₅H₂₇N₅O₃

Molecular Weight

445.21 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H27N5O3/c1-5-18-8-6-9-19(14-18)28-25-20-15-22(29-24(31)10-7-11-30(2)3)23(33-13-12-32-4)16-21(20)26-17-27-25/h1,6-10,14-17H,11-13H2,2-4H3,(H,29,31)(H,26,27,28)/b10-7+

InChI Key

CKTSOJJCTHIVBY-JXMROGBWSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

445.21 g/mol

Computed by RDKit

logP

2.91

Computed by ALOGPS

logS

-4.89

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

3

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.