Metabolite Tepotinib M506 metabolite
- Name
- Tepotinib M506 metabolite
- Description
- Not Available
- Structure
Structure for Tepotinib M506 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 506.566
Monoisotopic: 506.206638721 - Chemical Formula
- C29H26N6O3
- InChI Key
- FUCPQETVFWRWIE-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H26N6O3/c1-34-11-10-22(14-28(34)37)19-38-25-16-31-29(32-17-25)24-7-3-5-21(13-24)18-35-27(36)9-8-26(33-35)23-6-2-4-20(12-23)15-30/h2-9,12-13,16-17,22H,10-11,14,18-19H2,1H3
- IUPAC Name
- 3-{1-[(3-{5-[(1-methyl-2-oxopiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile
- SMILES
- CN1CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.35965 predictedDeepCCS 1.0 (2019) [M+H]+ 219.7552 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.66774 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.12 Chemaxon pKa (Strongest Basic) 1.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 111.78 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 154.37 m3·mol-1 Chemaxon Polarizability 54.65 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon