Metabolite M28.8 imatinib

Name
M28.8 imatinib
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 493.571
Monoisotopic: 493.222623137
Chemical Formula
C28H27N7O2
InChI Key
CQHXQDIGDIJVDX-UHFFFAOYSA-N
InChI
InChI=1S/C28H27N7O2/c1-19-4-9-23(15-25(19)34-28-31-12-10-24(33-28)22-3-2-11-29-16-22)32-27(37)21-7-5-20(6-8-21)18-35-14-13-30-17-26(35)36/h2-12,15-16,30H,13-14,17-18H2,1H3,(H,32,37)(H,31,33,34)
IUPAC Name
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(2-oxopiperazin-1-yl)methyl]benzamide
SMILES
CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(CN3CCNCC3=O)C=C2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-f1ff8c2a851ac14599ad
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0010900000-fab5fcf0fc5157351fa0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-655335f471636b5d856a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1101900000-943031fbd1b3928c6d2a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-1611900000-af56d7335dff1fdf93ef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-1122900000-15d3951c0edd7e97125d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.06807
predicted
DeepCCS 1.0 (2019)
[M+H]+210.46364
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.37617
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.09Chemaxon
pKa (Strongest Acidic)12.69Chemaxon
pKa (Strongest Basic)7.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area112.14 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity143.32 m3·mol-1Chemaxon
Polarizability53.32 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon