Metabolite Palbociclib M9
- Name
- Palbociclib M9
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3M2KG2UE89
- CAS number
- Not Available
- Weight
- Average: 436.472
Monoisotopic: 436.185903277 - Chemical Formula
- C22H24N6O4
- InChI Key
- YIWNPHRTSDVRNX-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H24N6O4/c1-12-16-10-25-22(26-17-8-7-14(9-24-17)23-11-18(30)31)27-20(16)28(15-5-3-4-6-15)21(32)19(12)13(2)29/h7-10,15,23H,3-6,11H2,1-2H3,(H,30,31)(H,24,25,26,27)
- IUPAC Name
- 2-{[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]amino}acetic acid
- SMILES
- CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(NCC(O)=O)C=C3)N=C2N(C2CCCC2)C1=O
- Reactions
- Palbociclib Palbociclib M9
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.76144 predictedDeepCCS 1.0 (2019) [M+H]+ 202.11946 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.77061 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0378 mg/mL ALOGPS logP 2.2 ALOGPS logP 1.58 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.55 Chemaxon pKa (Strongest Basic) 2.91 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 137.41 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 118.56 m3·mol-1 Chemaxon Polarizability 46.43 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon