Metabolite M29.6 imatinib
- Name
- M29.6 imatinib
- Description
- Not Available
- Structure
Structure for M29.6 imatinib
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 507.598
Monoisotopic: 507.238273202 - Chemical Formula
- C29H29N7O2
- InChI Key
- CPRLFWUUJUTIOQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H29N7O2/c1-20-5-10-24(16-26(20)34-29-31-13-11-25(33-29)23-4-3-12-30-17-23)32-28(38)22-8-6-21(7-9-22)18-36-15-14-35(2)19-27(36)37/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,32,38)(H,31,33,34)
- IUPAC Name
- 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
- SMILES
- CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)C(=O)C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.86449 predictedDeepCCS 1.0 (2019) [M+H]+ 219.26006 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.17258 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.48 Chemaxon pKa (Strongest Acidic) 12.69 Chemaxon pKa (Strongest Basic) 6.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.35 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 148.61 m3·mol-1 Chemaxon Polarizability 55.26 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