(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

CovInDB Inhibitor

CI001687

Name

(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

Molecular Formula

C₂₇H₂₈ClF₂N₅O₃

Molecular Weight

544 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H28ClF2N5O3/c28-20-12-17(4-5-21(20)29)33-26-19-13-24(34-27(36)22(30)6-10-35-8-2-1-3-9-35)25(14-23(19)31-16-32-26)38-18-7-11-37-15-18/h4-6,12-14,16,18H,1-3,7-11,15H2,(H,34,36)(H,31,32,33)/b22-6-/t18-/m0/s1

InChI Key

RFXHNJBBKBSDIB-GRKMDYAMSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

544 g/mol

Computed by RDKit

logP

5.18

Computed by ALOGPS

logS

-5.07

Computed by ALOGPS

Heavy Atom Count

38

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.