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

CovInDB Inhibitor

CI003570

Name

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

Molecular Formula

C₂₇H₂₉ClFN₅O₃

Molecular Weight

525.19 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-(1-piperidyl)but-2-enamide

InChI

InChI=1S/C27H29ClFN5O3/c28-21-13-18(6-7-22(21)29)32-27-20-14-24(33-26(35)5-4-11-34-9-2-1-3-10-34)25(15-23(20)30-17-31-27)37-19-8-12-36-16-19/h4-7,13-15,17,19H,1-3,8-12,16H2,(H,33,35)(H,30,31,32)/b5-4+/t19-/m0/s1

InChI Key

CROUCCLWECZKHT-PXPVJAHISA-N

Canonical SMILES

O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

525.19 g/mol

Computed by RDKit

logP

4.74

Computed by ALOGPS

logS

-4.79

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.