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

CovInDB Inhibitor

CI003557

Name

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

Molecular Formula

C₂₉H₃₁ClN₆O₄

Molecular Weight

562.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C29H31ClN6O4/c1-36(2)12-6-8-28(37)35-25-16-22-24(17-27(25)39-14-13-38-3)32-19-33-29(22)34-20-9-10-26(23(30)15-20)40-18-21-7-4-5-11-31-21/h4-11,15-17,19H,12-14,18H2,1-3H3,(H,35,37)(H,32,33,34)/b8-6+

InChI Key

VKSHQYSRUGRAHY-SOFGYWHQSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

562.21 g/mol

Computed by RDKit

logP

4.3

Computed by ALOGPS

logS

-4.94

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

110.73 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.