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

CovInDB Inhibitor

CI003551

Name

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

Molecular Formula

C₃₀H₃₁ClFN₅O₄

Molecular Weight

579.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H31ClFN5O4/c1-37(2)11-5-8-29(38)36-26-16-23-25(17-28(26)40-13-12-39-3)33-19-34-30(23)35-22-9-10-27(24(31)15-22)41-18-20-6-4-7-21(32)14-20/h4-10,14-17,19H,11-13,18H2,1-3H3,(H,36,38)(H,33,34,35)/b8-5+

InChI Key

HPKILEYSBNGEIE-VMPITWQZSA-N

Canonical SMILES

COCCOc1cc2ncnc(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

579.2 g/mol

Computed by RDKit

logP

5.1

Computed by ALOGPS

logS

-5.2

Computed by ALOGPS

Heavy Atom Count

41

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

13

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.