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

CovInDB Inhibitor

CI005102

Name

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

Molecular Formula

C₂₄H₂₇ClFN₅O₃

Molecular Weight

487.1786456 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-methoxypropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C24H27ClFN5O3/c1-31(2)9-4-6-23(32)30-21-13-17-20(14-22(21)34-11-5-10-33-3)27-15-28-24(17)29-16-7-8-19(26)18(25)12-16/h4,6-8,12-15H,5,9-11H2,1-3H3,(H,30,32)(H,27,28,29)/b6-4+

InChI Key

ASJKJRLGRZGMDR-GQCTYLIASA-N

Canonical SMILES

COCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

487.1786456 g/mol

Computed by RDKit

logP

3.894

Computed by ALOGPS

logS

-6.289

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

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.