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

CovInDB Inhibitor

CI003545

Name

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

Molecular Formula

C₂₃H₂₀N₄O₃

Molecular Weight

400.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H20N4O3/c1-3-15-6-5-7-16(10-15)26-23-18-11-20(27-22(28)4-2)21(12-19(18)24-14-25-23)30-17-8-9-29-13-17/h1,4-7,10-12,14,17H,2,8-9,13H2,(H,27,28)(H,24,25,26)/t17-/m0/s1

InChI Key

LLMGJBSMLIPQLV-KRWDZBQOSA-N

Canonical SMILES

C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)C=C)cc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

400.15 g/mol

Computed by RDKit

logP

3.11

Computed by ALOGPS

logS

-4.59

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

85.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.