Metabolite Pyridine N-oxide imatinib
- Name
- Pyridine N-oxide imatinib
- Description
- Not Available
- Structure
- Synonyms
- CGP72383
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 509.614
Monoisotopic: 509.253923266 - Chemical Formula
- C29H31N7O2
- InChI Key
- QEQWNPDNPZKKNH-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)33-29-30-12-11-26(32-29)24-4-3-13-36(38)20-24)31-28(37)23-8-6-22(7-9-23)19-35-16-14-34(2)15-17-35/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,37)(H,30,32,33)
- IUPAC Name
- 3-{2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate
- SMILES
- CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=C[N+]([O-])=CC=C3)=C(C)C=C2)CC1
- Reactions
- Imatinib Pyridine N-oxide imatinib
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 270.4193223 predictedDarkChem Lite v0.1.0 [M-H]- 223.42982 predictedDeepCCS 1.0 (2019) [M+H]+ 270.6012223 predictedDarkChem Lite v0.1.0 [M+H]+ 226.72745 predictedDeepCCS 1.0 (2019) [M+Na]+ 270.1941223 predictedDarkChem Lite v0.1.0 [M+Na]+ 234.04445 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013865
- ChemSpider
- 8003383
- ZINC
- ZINC000022061375
- Predicted Properties
Property Value Source logP 3.12 Chemaxon pKa (Strongest Acidic) 12.64 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 152.24 m3·mol-1 Chemaxon Polarizability 56.54 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