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

CovInDB Inhibitor

CI001287

Name

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

Molecular Formula

C₂₆H₂₆ClF₂N₅O₄

Molecular Weight

546 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-morpholino-but-2-enamide

InChI

InChI=1S/C26H26ClF2N5O4/c27-19-11-16(1-2-20(19)28)32-25-18-12-23(33-26(35)21(29)3-5-34-6-9-36-10-7-34)24(13-22(18)30-15-31-25)38-17-4-8-37-14-17/h1-3,11-13,15,17H,4-10,14H2,(H,33,35)(H,30,31,32)/b21-3-/t17-/m0/s1

InChI Key

UNTXLEZCEUSPFP-QNCXMEKNSA-N

Canonical SMILES

O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

546 g/mol

Computed by RDKit

logP

4.14

Computed by ALOGPS

logS

-4.71

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

97.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.