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

CovInDB Inhibitor

CI003581

Name

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

Molecular Formula

C₂₈H₂₉ClFN₅O₃

Molecular Weight

537.19 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H29ClFN5O3/c29-22-12-17(3-8-23(22)30)33-28-21-13-25(26(14-24(21)31-16-32-28)38-20-9-11-37-15-20)34-27(36)2-1-10-35(18-4-5-18)19-6-7-19/h1-3,8,12-14,16,18-20H,4-7,9-11,15H2,(H,34,36)(H,31,32,33)/b2-1+/t20-/m0/s1

InChI Key

FJNJCQOYEGCBBS-ZGTHZTNPSA-N

Canonical SMILES

O=C(/C=C/CN(C1CC1)C1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

537.19 g/mol

Computed by RDKit

logP

5.19

Computed by ALOGPS

logS

-4.9

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.