(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide

CovInDB Inhibitor

CI001289

Name

(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide

Molecular Formula

C₂₃H₂₂ClF₂N₅O₃

Molecular Weight

489.9 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(Z)-N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-2-fluoro-4-morpholino-but-2-enamide

InChI

InChI=1S/C23H22ClF2N5O3/c1-33-21-12-19-15(22(28-13-27-19)29-14-2-3-17(25)16(24)10-14)11-20(21)30-23(32)18(26)4-5-31-6-8-34-9-7-31/h2-4,10-13H,5-9H2,1H3,(H,30,32)(H,27,28,29)/b18-4-

InChI Key

NAHITMMJENLIPQ-LMXLVEHLSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

489.9 g/mol

Computed by RDKit

logP

3.98

Computed by ALOGPS

logS

-4.67

Computed by ALOGPS

Heavy Atom Count

34

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

7

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.