N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI003538

Name

N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₁H₁₈ClF₃N₄O₃

Molecular Weight

466.1 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C21H18ClF3N4O3/c1-3-19(30)29-17-9-13-16(10-18(17)32-7-6-31-2)26-11-27-20(13)28-12-4-5-15(22)14(8-12)21(23,24)25/h3-5,8-11H,1,6-7H2,2H3,(H,29,30)(H,26,27,28)

InChI Key

XNRUSEWMPPSKDW-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1OCCOC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

466.1 g/mol

Computed by RDKit

logP

4.33

Computed by ALOGPS

logS

-4.95

Computed by ALOGPS

Heavy Atom Count

32

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

8

Computed by RDKit

Topological Polar Surface Area

85.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.