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

CovInDB Inhibitor

CI003555

Name

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

Molecular Formula

C₂₄H₂₅FN₆O₃

Molecular Weight

464.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H25FN6O3/c1-31(2)8-4-5-23(32)30-21-12-18-20(13-22(21)34-10-9-33-3)27-15-28-24(18)29-17-6-7-19(25)16(11-17)14-26/h4-7,11-13,15H,8-10H2,1-3H3,(H,30,32)(H,27,28,29)/b5-4+

InChI Key

NVVTTWKHPCBLSQ-SNAWJCMRSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

464.2 g/mol

Computed by RDKit

logP

3.03

Computed by ALOGPS

logS

-4.33

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

112.4 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.