N-[4-(3-cyano-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI003548

Name

N-[4-(3-cyano-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₂H₁₈FN₅O₃

Molecular Weight

419.14 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-cyano-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C22H18FN5O3/c1-2-21(29)28-19-8-16-18(9-20(19)31-15-5-6-30-11-15)25-12-26-22(16)27-14-3-4-17(23)13(7-14)10-24/h2-4,7-9,12,15H,1,5-6,11H2,(H,28,29)(H,25,26,27)/t15-/m0/s1

InChI Key

WRTHUOXDKGEYJQ-HNNXBMFYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

419.14 g/mol

Computed by RDKit

logP

3.11

Computed by ALOGPS

logS

-4.23

Computed by ALOGPS

Heavy Atom Count

31

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

6

Computed by RDKit

Topological Polar Surface Area

109.16 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.