N-[[2-[4-amino-6-[3-fluoro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003141
- Name
- N-[[2-[4-amino-6-[3-fluoro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C23H20FN7O3
- Molecular Weight
- 461.16 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-[3-fluoro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C23H20FN7O3/c1-2-19(32)27-10-16-12-34-23(31-16)20-21(25)28-13-29-22(20)30-14-6-7-18(17(24)9-14)33-11-15-5-3-4-8-26-15/h2-9,12-13H,1,10-11H2,(H,27,32)(H3,25,28,29,30)
- InChI Key
- SUDSCXOENFMJHQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(F)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
461.16 g/mol
Computed by RDKit
- logP
-
3.18
Computed by ALOGPS
- logS
-
-3.65
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
141.08 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.