Metabolite Momelotinib M16 metabolite
- Name
- Momelotinib M16 metabolite
- Description
- Not Available
- Structure
Structure for Momelotinib M16 metabolite
- Synonyms
- Not Available
- UNII
- SZ42NX7H5A
- CAS number
- Not Available
- Weight
- Average: 388.431
Monoisotopic: 388.164773908 - Chemical Formula
- C21H20N6O2
- InChI Key
- OSFDLPGCGJPSGU-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H20N6O2/c22-10-12-24-20(29)16-3-1-15(2-4-16)19-9-11-25-21(27-19)26-18-7-5-17(6-8-18)23-13-14-28/h1-9,11,23,28H,12-14H2,(H,24,29)(H,25,26,27)
- IUPAC Name
- N-(cyanomethyl)-4-[2-({4-[(2-hydroxyethyl)amino]phenyl}amino)pyrimidin-4-yl]benzamide
- SMILES
- OCCNC1=CC=C(NC2=NC(=CC=N2)C2=CC=C(C=C2)C(=O)NCC#N)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.59 Chemaxon pKa (Strongest Acidic) 14.02 Chemaxon pKa (Strongest Basic) 5.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 122.96 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 111.44 m3·mol-1 Chemaxon Polarizability 41.88 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon