1-(Tert-butyl)-3-(3-((5-fluoro-4-((1-hydroxy-2-methylpropan-2-yl)amino)pyrimidin-2-yl)amino)phenyl)urea
Completing data — refresh the page later to see the latest
Basic information
- CAS
1251752-12-1- Standard SMILES
CC(C)(C)NC(=O)Nc1cccc(Nc2ncc(F)c(NC(C)(C)CO)n2)c1- InChIKey
DYNMZYFOSRSMAC-UHFFFAOYSA-N- Molecular formula
- C19H27FN6O2
- Average molar mass
- 390.5 g/mol
- Monoisotopic mass
- 390.21795229
Names & identifiers
- Preferred name
- 1-(Tert-butyl)-3-(3-((5-fluoro-4-((1-hydroxy-2-methylpropan-2-yl)amino)pyrimidin-2-yl)amino)phenyl)urea
- IUPAC
- 1-tert-butyl-3-[3-[[5-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
- English name
- Bayer-18
- Molecular formula
- C19H27FN6O2
- Molecular weight
- 390.46
Names & synonyms
Bayer-181251752-12-11-(tert-butyl)-3-(3-((5-fluoro-4-((1-hydroxy-2-methylpropan-2-yl)amino)pyrimidin-2-yl)amino)phenyl)urea1-tert-butyl-3-[3-[[5-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]ureaC19H27FN6O2MFCD21608462Bayer-18?orb2665011SCHEMBL16156862AKOS027420934NCGC00345844-01NCGC00345844-02
Show more names
BAYER18BAYER 18Bayer-18 (TYK Tool 2)1-(tert-Butyl)-3-(3-((5-fluoro-4-((1-hydroxy-2-methylpropan-2-yl)amino)pyrimidin-2-yl)amino)phUrea, N-(1,1-diMethylethyl)-N'-[3-[[5-fluoro-4-[(2-hydroxy-1,1-diMethylethyl)aMino]-2-pyriMidinyl]aMino]phenyl]-
NCGC00345844-03AS-16269T2006321-tert-butyl-3-[3-[[5-fluoro-4-[(2-hydroxy-1,1-dimethyl-ethyl)amino]pyrimidin-2-yl]amino]phenyl]ureaN-(1,1-Dimethylethyl)-N'-[3-[[5-fluoro-4-[(2-hydroxy-1,1-dimethylethyl)amino]-2-pyrimidinyl]amino]phenyl]urea
Database identifiers
- CAS
1251752-12-1- PubChem CID
- 73265273
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Density
- 1.283 · 1.283±0.06 g/cm3(Predicted)
- solubility
- 1 · DMSO: Sparingly Soluble: 1-10 mg/mlEthanol: Sparingly Soluble: 1-10 mg/ml
- form
- Solid
- pka
- 14.08 · 14.08±0.46(Predicted)
- color
- White to off-white
Chemistry & industry
Applications
UsesBayer 18 is a Tyk2 inhibitor, useful for the treatment of a variety of inflammatory diseases.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…