(E)-N-[4-(3-ethynylanilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

CovInDB Inhibitor

CI003591

Name

(E)-N-[4-(3-ethynylanilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

Molecular Formula

C₂₉H₃₁N₅O₃

Molecular Weight

497.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-ethynylanilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

InChI

InChI=1S/C29H31N5O3/c1-2-21-8-6-9-22(16-21)32-29-24-17-26(33-28(35)10-7-14-34-12-4-3-5-13-34)27(18-25(24)30-20-31-29)37-23-11-15-36-19-23/h1,6-10,16-18,20,23H,3-5,11-15,19H2,(H,33,35)(H,30,31,32)/b10-7+/t23-/m0/s1

InChI Key

DSXOBDJKBFVEOH-KXOMFBTKSA-N

Canonical SMILES

C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

497.24 g/mol

Computed by RDKit

logP

4.01

Computed by ALOGPS

logS

-4.97

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.