(E)-N-[4-[3-Chloro-4-(cyclopropylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

CovInDB Inhibitor

CI001692

Name

(E)-N-[4-[3-Chloro-4-(cyclopropylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

Molecular Formula

C₂₆H₂₉ClFN₅O₃

Molecular Weight

514 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H29ClFN5O3/c1-4-35-24-13-21-18(12-22(24)32-26(34)20(28)9-10-33(2)3)25(30-15-29-21)31-17-7-8-23(19(27)11-17)36-14-16-5-6-16/h7-9,11-13,15-16H,4-6,10,14H2,1-3H3,(H,32,34)(H,29,30,31)/b20-9+

InChI Key

CPKOOPNFOWNEFT-AWQFTUOYSA-N

Canonical SMILES

CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

514 g/mol

Computed by RDKit

logP

5.61

Computed by ALOGPS

logS

-5.17

Computed by ALOGPS

Heavy Atom Count

36

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

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.