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

CovInDB Inhibitor

CI003663

Name

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

Molecular Formula

C₂₅H₂₇ClFN₅O₃

Molecular Weight

499.18 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H27ClFN5O3/c1-2-4-24(33)31-22-14-18-21(15-23(22)35-10-3-7-32-8-11-34-12-9-32)28-16-29-25(18)30-17-5-6-20(27)19(26)13-17/h2,4-6,13-16H,3,7-12H2,1H3,(H,31,33)(H,28,29,30)/b4-2+

InChI Key

JEWUEUCNKZKAGM-DUXPYHPUSA-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

4.5

Computed by ALOGPS

logS

-4.71

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

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No similar natural compounds found for this inhibitor.