N-[4-(3-bromoanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002123

Name

N-[4-(3-bromoanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₅H₂₉BrN₆O₂

Molecular Weight

524.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-bromoanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C25H29BrN6O2/c1-3-24(33)30-22-15-20-21(27-17-28-25(20)29-19-7-4-6-18(26)14-19)16-23(22)34-13-5-8-32-11-9-31(2)10-12-32/h3-4,6-7,14-17H,1,5,8-13H2,2H3,(H,30,33)(H,27,28,29)

InChI Key

IWAYNBDAXAGXQK-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(C)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

524.15 g/mol

Computed by RDKit

logP

3.9

Computed by ALOGPS

logS

-4.21

Computed by ALOGPS

Heavy Atom Count

34

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

9

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.