(E)-N-[4-(4,5-dichloro-2-fluoro-anilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002536

Name

(E)-N-[4-(4,5-dichloro-2-fluoro-anilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₀H₁₈Cl₂FN₅O

Molecular Weight

433.09 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(4,5-dichloro-2-fluoro-anilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C20H18Cl2FN5O/c1-28(2)7-3-4-19(29)26-12-5-6-17-13(8-12)20(25-11-24-17)27-18-10-15(22)14(21)9-16(18)23/h3-6,8-11H,7H2,1-2H3,(H,26,29)(H,24,25,27)/b4-3+

InChI Key

XDYCDXFDVOBDOO-ONEGZZNKSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

433.09 g/mol

Computed by RDKit

logP

4.28

Computed by ALOGPS

logS

-4.82

Computed by ALOGPS

Heavy Atom Count

29

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

70.15 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.