N-[4-(3-bromoanilino)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002134

Name

N-[4-(3-bromoanilino)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₃H₂₆BrN₅O₂

Molecular Weight

483.13 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-bromoanilino)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C23H26BrN5O2/c1-4-22(30)28-20-13-18-19(14-21(20)31-11-6-5-10-29(2)3)25-15-26-23(18)27-17-9-7-8-16(24)12-17/h4,7-9,12-15H,1,5-6,10-11H2,2-3H3,(H,28,30)(H,25,26,27)

InChI Key

DKBAOZZHNYPUBZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

483.13 g/mol

Computed by RDKit

logP

4.38

Computed by ALOGPS

logS

-4.66

Computed by ALOGPS

Heavy Atom Count

31

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

10

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.