Metabolite Palbociclib M14
- Name
- Palbociclib M14
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2U4FX2B8KH
- CAS number
- Not Available
- Weight
- Average: 286.335
Monoisotopic: 286.142975836 - Chemical Formula
- C15H18N4O2
- InChI Key
- LXKNTYGIJJDNJG-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H18N4O2/c1-8-11-7-17-15(16)18-13(11)19(10-5-3-4-6-10)14(21)12(8)9(2)20/h7,10H,3-6H2,1-2H3,(H2,16,17,18)
- IUPAC Name
- 6-acetyl-2-amino-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
- SMILES
- CC(=O)C1=C(C)C2=CN=C(N)N=C2N(C2CCCC2)C1=O
- Reactions
- Palbociclib Palbociclib M14 and Palbociclib M4
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.5309 predictedDeepCCS 1.0 (2019) [M+H]+ 167.89223 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.98204 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9623893
- Predicted Properties
Property Value Source Water Solubility 1.32 mg/mL ALOGPS logP 1.07 ALOGPS logP 1.55 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 16.32 Chemaxon pKa (Strongest Basic) 2.81 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.18 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 80.34 m3·mol-1 Chemaxon Polarizability 30.4 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon