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

CovInDB Inhibitor

CI003564

Name

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

Molecular Formula

C₃₀H₃₂N₆O₄

Molecular Weight

540.25 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H32N6O4/c1-36(2)14-5-7-29(37)35-27-16-25-26(17-28(27)40-24-12-15-38-19-24)32-20-33-30(25)34-21-8-10-23(11-9-21)39-18-22-6-3-4-13-31-22/h3-11,13,16-17,20,24H,12,14-15,18-19H2,1-2H3,(H,35,37)(H,32,33,34)/b7-5+/t24-/m0/s1

InChI Key

HOXZIBBLGAMPOL-COIATFDQSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

540.25 g/mol

Computed by RDKit

logP

3.81

Computed by ALOGPS

logS

-4.72

Computed by ALOGPS

Heavy Atom Count

40

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

  Download

No similar natural compounds found for this inhibitor.