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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-2790600000-9d5fba008648de6554be
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-263.5456223
predicted
DarkChem Lite v0.1.0
[M-H]-212.93593
predicted
DeepCCS 1.0 (2019)
[M+H]+264.8453223
predicted
DarkChem Lite v0.1.0
[M+H]+214.87038
predicted
DeepCCS 1.0 (2019)
[M+Na]+263.2689223
predicted
DarkChem Lite v0.1.0
[M+Na]+220.62898
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013864
Predicted Properties
PropertyValueSource
logP3.28Chemaxon
pKa (Strongest Acidic)12.7Chemaxon
pKa (Strongest Basic)8.56Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area103.69 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity153.87 m3·mol-1Chemaxon
Polarizability56.68 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon