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

CovInDB Inhibitor

CI003563

Name

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

Molecular Formula

C₃₀H₃₁ClN₆O₄

Molecular Weight

574.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H31ClN6O4/c1-37(2)12-5-7-29(38)36-26-15-23-25(16-28(26)41-22-10-13-39-18-22)33-19-34-30(23)35-20-8-9-27(24(31)14-20)40-17-21-6-3-4-11-32-21/h3-9,11,14-16,19,22H,10,12-13,17-18H2,1-2H3,(H,36,38)(H,33,34,35)/b7-5+/t22-/m0/s1

InChI Key

YXTYFTYDCQXMNE-HVPBSWBLSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

574.21 g/mol

Computed by RDKit

logP

4.35

Computed by ALOGPS

logS

-4.92

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

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.