(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI005108

Name

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₁H₃₃ClFN₅O₄

Molecular Weight

593.2205104 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C31H33ClFN5O4/c1-4-40-13-14-41-29-18-26-24(17-27(29)37-30(39)9-6-12-38(2)3)31(35-20-34-26)36-23-10-11-28(25(32)16-23)42-19-21-7-5-8-22(33)15-21/h5-11,15-18,20H,4,12-14,19H2,1-3H3,(H,37,39)(H,34,35,36)/b9-6+

InChI Key

DEKAVWSCKVKTIM-RMKNXTFCSA-N

Canonical SMILES

CCOCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

593.2205104 g/mol

Computed by RDKit

logP

5.198

Computed by ALOGPS

logS

-7.269

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

14

Computed by RDKit

Topological Polar Surface Area

97.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.