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

CovInDB Inhibitor

CI003569

Name

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

Molecular Formula

C₂₈H₃₂N₆O₂

Molecular Weight

484.26 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H32N6O2/c1-5-20-8-6-9-21(16-20)31-28-23-17-25(32-27(35)10-7-13-33(2)3)26(18-24(23)29-19-30-28)36-22-11-14-34(4)15-12-22/h1,6-10,16-19,22H,11-15H2,2-4H3,(H,32,35)(H,29,30,31)/b10-7+

InChI Key

GJMAXHYYUIHTKT-JXMROGBWSA-N

Canonical SMILES

C#Cc1cccc(Nc2ncnc3cc(OC4CCN(C)CC4)c(NC(=O)/C=C/CN(C)C)cc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

484.26 g/mol

Computed by RDKit

logP

3.22

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

82.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.