Metabolite Palbociclib M4
- Name
- Palbociclib M4
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- DMA9PH4XE3
- CAS number
- Not Available
- Weight
- Average: 421.505
Monoisotopic: 421.222623137 - Chemical Formula
- C22H27N7O2
- InChI Key
- YDDZYJNEXVSNOR-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H27N7O2/c1-13-17-12-26-22(27-18-8-7-15(11-25-18)24-10-9-23)28-20(17)29(16-5-3-4-6-16)21(31)19(13)14(2)30/h7-8,11-12,16,24H,3-6,9-10,23H2,1-2H3,(H,25,26,27,28)
- IUPAC Name
- 6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
- SMILES
- CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(NCCN)C=C3)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]- 197.2596 predictedDeepCCS 1.0 (2019) [M+H]+ 199.7068 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.86797 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 11349732
- Predicted Properties
Property Value Source Water Solubility 0.047 mg/mL ALOGPS logP 2.08 ALOGPS logP 1.71 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 11.4 Chemaxon pKa (Strongest Basic) 9.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 126.13 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 120.43 m3·mol-1 Chemaxon Polarizability 46.99 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