N-[4-(3-methylanilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002122

Name

N-[4-(3-methylanilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₅H₂₉N₅O₃

Molecular Weight

447.23 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-methylanilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C25H29N5O3/c1-3-24(31)29-22-15-20-21(16-23(22)33-11-5-8-30-9-12-32-13-10-30)26-17-27-25(20)28-19-7-4-6-18(2)14-19/h3-4,6-7,14-17H,1,5,8-13H2,2H3,(H,29,31)(H,26,27,28)

InChI Key

INXWPZVQQRCXEC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

447.23 g/mol

Computed by RDKit

logP

3.09

Computed by ALOGPS

logS

-4.44

Computed by ALOGPS

Heavy Atom Count

33

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

88.61 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.