Metabolite Piperidine N-oxide imatinib
- Name
- Piperidine N-oxide imatinib
- Description
- Not Available
- Structure
- Synonyms
- CGP71422
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 510.622
Monoisotopic: 510.261748298 - Chemical Formula
- C29H32N7O2
- InChI Key
- XCNZJTPSXKIWMO-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H32N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-14-16-36(2,38)17-15-35/h3-13,18-19H,14-17,20H2,1-2H3,(H3,30,31,32,33,34,37)
- IUPAC Name
- 5-{2-[(2-methyl-5-{4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-1-ium-4-yl}-1,2-dihydropyridin-1-id-2-yl
- SMILES
- CC1=C(NC2=[NH+]C=CC(=N2)C2=C[N-][CH]C=C2)C=C(NC(=O)C2=CC=C(CN3CC[N+](C)([O-])CC3)C=C2)C=C1
- Reactions
- Imatinib Piperidine N-oxide imatinib
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-2790600000-9d5fba008648de6554be - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 263.5456223 predictedDarkChem Lite v0.1.0 [M-H]- 212.93593 predictedDeepCCS 1.0 (2019) [M+H]+ 264.8453223 predictedDarkChem Lite v0.1.0 [M+H]+ 214.87038 predictedDeepCCS 1.0 (2019) [M+Na]+ 263.2689223 predictedDarkChem Lite v0.1.0 [M+Na]+ 220.62898 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013864
- Predicted Properties
Property Value Source logP 3.28 Chemaxon pKa (Strongest Acidic) 12.7 Chemaxon pKa (Strongest Basic) 8.56 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.69 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 153.87 m3·mol-1 Chemaxon Polarizability 56.68 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