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

CovInDB Inhibitor

CI003572

Name

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

Molecular Formula

C₂₇H₂₇ClFN₅O₄

Molecular Weight

539.17 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H27ClFN5O4/c28-21-12-17(3-4-22(21)29)32-27-20-13-24(33-26(36)2-1-8-34-9-5-18(35)6-10-34)25(14-23(20)30-16-31-27)38-19-7-11-37-15-19/h1-4,12-14,16,19H,5-11,15H2,(H,33,36)(H,30,31,32)/b2-1+/t19-/m0/s1

InChI Key

JGIWEGURDZFEGD-SNDJDQCESA-N

Canonical SMILES

O=C1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

539.17 g/mol

Computed by RDKit

logP

3.85

Computed by ALOGPS

logS

-4.44

Computed by ALOGPS

Heavy Atom Count

38

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

8

Computed by RDKit

Topological Polar Surface Area

105.68 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.