(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

CovInDB Inhibitor

CI001341

Name

(Z)-N-[4-(3-Chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

Molecular Formula

C₂₄H₂₄ClF₂N₅O₃

Molecular Weight

503.9 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]-4-(dimethylamino)-2-fluoro-but-2-enamide

InChI

InChI=1S/C24H24ClF2N5O3/c1-32(2)7-5-19(27)24(33)31-21-10-16-20(11-22(21)35-15-6-8-34-12-15)28-13-29-23(16)30-14-3-4-18(26)17(25)9-14/h3-5,9-11,13,15H,6-8,12H2,1-2H3,(H,31,33)(H,28,29,30)/b19-5-/t15-/m0/s1

InChI Key

HZBHTRUJNPPRNW-KAZCASEASA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

503.9 g/mol

Computed by RDKit

logP

4.16

Computed by ALOGPS

logS

-4.89

Computed by ALOGPS

Heavy Atom Count

35

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.