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

CovInDB Inhibitor

CI003599

Name

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

Molecular Formula

C₂₇H₂₉N₅O₃

Molecular Weight

471.23 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-(isopropylamino)but-2-enamide

InChI

InChI=1S/C27H29N5O3/c1-4-19-7-5-8-20(13-19)31-27-22-14-24(32-26(33)9-6-11-28-18(2)3)25(15-23(22)29-17-30-27)35-21-10-12-34-16-21/h1,5-9,13-15,17-18,21,28H,10-12,16H2,2-3H3,(H,32,33)(H,29,30,31)/b9-6+/t21-/m0/s1

InChI Key

PMCYOYPVLDNCBF-JLXBBBJOSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

471.23 g/mol

Computed by RDKit

logP

3.26

Computed by ALOGPS

logS

-5.02

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

97.4 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.