Metabolite APG049 imatinib
- Name
- APG049 imatinib
- Description
- Not Available
- Structure
Structure for APG049 imatinib
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 493.571
Monoisotopic: 493.222623137 - Chemical Formula
- C28H27N7O2
- InChI Key
- PIHXYGAKULHFPS-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)17-35-14-13-30-26(36)18-35/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,36)(H,32,37)(H,31,33,34)
- IUPAC Name
- N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
- SMILES
- CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(CN3CCNC(=O)C3)C=C2)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.4507 predictedDeepCCS 1.0 (2019) [M+H]+ 209.84627 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.75879 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8393188
- Predicted Properties
Property Value Source logP 3.25 Chemaxon pKa (Strongest Acidic) 12.66 Chemaxon pKa (Strongest Basic) 5.89 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.14 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 143.71 m3·mol-1 Chemaxon Polarizability 53.49 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon