N-[4-[3-bromo-4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002139

Name

N-[4-[3-bromo-4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₀H₂₀BrN₅O

Molecular Weight

425.09 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[4-[3-bromo-4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C20H20BrN5O/c1-4-19(27)24-14-7-8-18-16(9-14)20(23-12-22-18)25-15-6-5-13(11-26(2)3)17(21)10-15/h4-10,12H,1,11H2,2-3H3,(H,24,27)(H,22,23,25)

InChI Key

MWAIFRUFCZCDIF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc2ncnc(Nc3ccc(CN(C)C)c(Br)c3)c2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

425.09 g/mol

Computed by RDKit

logP

3.77

Computed by ALOGPS

logS

-4.55

Computed by ALOGPS

Heavy Atom Count

27

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

70.15 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.