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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-270.4193223
predicted
DarkChem Lite v0.1.0
[M-H]-223.42982
predicted
DeepCCS 1.0 (2019)
[M+H]+270.6012223
predicted
DarkChem Lite v0.1.0
[M+H]+226.72745
predicted
DeepCCS 1.0 (2019)
[M+Na]+270.1941223
predicted
DarkChem Lite v0.1.0
[M+Na]+234.04445
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013865
ChemSpider
8003383
ZINC
ZINC000022061375
Predicted Properties
PropertyValueSource
logP3.12Chemaxon
pKa (Strongest Acidic)12.64Chemaxon
pKa (Strongest Basic)7.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area100.33 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity152.24 m3·mol-1Chemaxon
Polarizability56.54 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon