N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003457
Name
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular Formula
C22H22FN5O3
Molecular Weight
423.17 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
InChI Key
KXBDTLQSDKGAEB-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
Cocrystal structures
7A2A 5P9L


Calculated Properties

Molecular Weight

423.17 g/mol

Computed by RDKit

logP

4.15

Computed by ALOGPS

logS

-4.62

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

97.4 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC2650521

Similarity Score: 1.00

ZC2964785

Similarity Score: 0.68



Similar Natural compounds

No similar natural compounds found for this inhibitor.