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

CovInDB Inhibitor

CI003544

Name

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

Molecular Formula

C₂₇H₂₅N₅O₄

Molecular Weight

483.19 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H25N5O4/c1-2-26(33)32-24-13-22-23(14-25(24)36-21-10-12-34-16-21)29-17-30-27(22)31-18-6-8-20(9-7-18)35-15-19-5-3-4-11-28-19/h2-9,11,13-14,17,21H,1,10,12,15-16H2,(H,32,33)(H,29,30,31)/t21-/m0/s1

InChI Key

NJCWWWBIFLBHDO-NRFANRHFSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

483.19 g/mol

Computed by RDKit

logP

3.67

Computed by ALOGPS

logS

-4.94

Computed by ALOGPS

Heavy Atom Count

36

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

9

Computed by RDKit

Topological Polar Surface Area

107.49 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.