N-[4-(3-Chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI001456

Name

N-[4-(3-Chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₀H₁₄ClFN₄O₂

Molecular Weight

396.8 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C20H14ClFN4O2/c1-3-7-28-18-10-16-13(9-17(18)26-19(27)4-2)20(24-11-23-16)25-12-5-6-15(22)14(21)8-12/h1,4-6,8-11H,2,7H2,(H,26,27)(H,23,24,25)

InChI Key

AZLXGJFHSLQCPV-UHFFFAOYSA-N

Canonical SMILES

C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

396.8 g/mol

Computed by RDKit

logP

3.67

Computed by ALOGPS

logS

-4.87

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

76.14 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.