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

CovInDB Inhibitor

CI003561

Name

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

Molecular Formula

C₃₁H₃₁ClFN₅O₄

Molecular Weight

591.2 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H31ClFN5O4/c1-38(2)11-4-7-30(39)37-27-15-24-26(16-29(27)42-23-10-12-40-18-23)34-19-35-31(24)36-22-8-9-28(25(32)14-22)41-17-20-5-3-6-21(33)13-20/h3-9,13-16,19,23H,10-12,17-18H2,1-2H3,(H,37,39)(H,34,35,36)/b7-4+/t23-/m0/s1

InChI Key

CMJJSVIOGHESIX-ILHLOOHCSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

591.2 g/mol

Computed by RDKit

logP

5.26

Computed by ALOGPS

logS

-5.18

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

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.