Metabolite M7 N-oxidation imatinib
- Name
- M7 N-oxidation imatinib
- Description
- Not Available
- Structure
Structure for M7 N-oxidation imatinib
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 509.614
Monoisotopic: 509.253923266 - Chemical Formula
- C29H31N7O2
- InChI Key
- ZKPGYHZKKMMSPD-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H31N7O2/c1-21-5-10-25(18-26(21)33-29-31-13-11-27(36(29)38)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-16-14-34(2)15-17-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,31,33)(H,32,37)
- IUPAC Name
- 2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]-6-(pyridin-3-yl)pyrimidin-1-ium-1-olate
- SMILES
- CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(C4=CN=CC=C4)=[N+]3[O-])=C(C)C=C2)CC1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.86769 predictedDeepCCS 1.0 (2019) [M+H]+ 224.91255 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.82587 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.2 Chemaxon pKa (Strongest Acidic) 12.68 Chemaxon pKa (Strongest Basic) 7.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.33 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 151.39 m3·mol-1 Chemaxon Polarizability 57.47 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