N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

CovInDB Inhibitor

CI003539

Name

N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

Molecular Formula

C₂₄H₂₂F₃N₅O₄

Molecular Weight

501.16 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

InChI

InChI=1S/C24H22F3N5O4/c1-4-21(33)31-17-7-6-14(10-16(17)24(25,26)27)30-23-15-11-19(32-22(34)5-2)20(36-9-8-35-3)12-18(15)28-13-29-23/h4-7,10-13H,1-2,8-9H2,3H3,(H,31,33)(H,32,34)(H,28,29,30)

InChI Key

PAWXHHDPFDLOAD-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

501.16 g/mol

Computed by RDKit

logP

3.79

Computed by ALOGPS

logS

-5.05

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

114.47 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.