Metabolite Tepotinib M478 metabolite
- Name
- Tepotinib M478 metabolite
- Description
- Not Available
- Structure
Structure for Tepotinib M478 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 478.556
Monoisotopic: 478.211724101 - Chemical Formula
- C28H26N6O2
- InChI Key
- QSAJHBBRHWXBFE-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H26N6O2/c29-15-21-3-1-5-23(13-21)26-7-8-27(35)34(33-26)18-22-4-2-6-24(14-22)28-31-16-25(17-32-28)36-19-20-9-11-30-12-10-20/h1-8,13-14,16-17,20,30H,9-12,18-19H2
- IUPAC Name
- 3-{6-oxo-1-[(3-{5-[(piperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-1,6-dihydropyridazin-3-yl}benzonitrile
- SMILES
- O=C1C=CC(=NN1CC1=CC=CC(=C1)C1=NC=C(OCC2CCNCC2)C=N1)C1=CC(=CC=C1)C#N
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.22502 predictedDeepCCS 1.0 (2019) [M+H]+ 203.58302 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.68631 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.59 Chemaxon pKa (Strongest Basic) 10.35 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 103.5 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 149.45 m3·mol-1 Chemaxon Polarizability 52.37 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon