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

CovInDB Inhibitor

CI003566

Name

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

Molecular Formula

C₂₅H₂₅ClF₃N₅O₃

Molecular Weight

535.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H25ClF3N5O3/c1-34(2)8-3-4-23(35)33-21-11-17-20(12-22(21)37-16-7-9-36-13-16)30-14-31-24(17)32-15-5-6-19(26)18(10-15)25(27,28)29/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+/t16-/m0/s1

InChI Key

DSJCPDXJBJZMEJ-CWDCEQMOSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

535.16 g/mol

Computed by RDKit

logP

4.09

Computed by ALOGPS

logS

-4.86

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

4

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.