N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]-2-methyl-prop-2-enamide

CovInDB Inhibitor

CI003707

Name

N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]-2-methyl-prop-2-enamide

Molecular Formula

C₂₅H₂₇ClFN₅O₃

Molecular Weight

499.18 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]-2-methyl-prop-2-enamide

InChI

InChI=1S/C25H27ClFN5O3/c1-16(2)25(33)31-22-13-18-21(14-23(22)35-9-3-6-32-7-10-34-11-8-32)28-15-29-24(18)30-17-4-5-20(27)19(26)12-17/h4-5,12-15H,1,3,6-11H2,2H3,(H,31,33)(H,28,29,30)

InChI Key

LYZQHVCHNLZIEV-UHFFFAOYSA-N

Canonical SMILES

C=C(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

499.18 g/mol

Computed by RDKit

logP

4.24

Computed by ALOGPS

logS

-4.61

Computed by ALOGPS

Heavy Atom Count

35

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

  Download

No similar natural compounds found for this inhibitor.