Metabolite Ruxolitinib M49 metabolite
- Name
- Ruxolitinib M49 metabolite
- Description
- Not Available
- Structure
Structure for Ruxolitinib M49 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 340.387
Monoisotopic: 340.164773908 - Chemical Formula
- C17H20N6O2
- InChI Key
- HDFKTYXWHLCQFC-MTATWXBHSA-N
- InChI
- InChI=1S/C17H20N6O2/c18-6-5-12(10-3-1-2-4-10)23-9-11(7-20-23)15-14-13(24)8-19-16(14)22-17(25)21-15/h7,9-10,12,17,21,25H,1-5,8H2,(H,19,22)/t12-,17?/m1/s1
- IUPAC Name
- (3R)-3-cyclopentyl-3-(4-{2-hydroxy-5-oxo-2H,3H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile
- SMILES
- [H][C@@](CC#N)(C1CCCC1)N1C=C(C=N1)C1=C2C(=O)CNC2=NC(O)N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.48103 predictedDeepCCS 1.0 (2019) [M+H]+ 173.83904 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.76045 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 0.34 Chemaxon pKa (Strongest Acidic) 9.55 Chemaxon pKa (Strongest Basic) 1.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 115.33 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 102.17 m3·mol-1 Chemaxon Polarizability 35.31 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon