Metabolite Palbociclib M2
- Name
- Palbociclib M2
- Description
- Not Available
- Structure
Structure for Palbociclib M2
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 463.542
Monoisotopic: 463.233187822 - Chemical Formula
- C24H29N7O3
- InChI Key
- TUBJRSFWQOZRLM-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H29N7O3/c1-14-19-13-27-24(28-20-6-4-17(12-26-20)30-9-7-25-8-10-30)29-22(19)31(16-3-5-18(33)11-16)23(34)21(14)15(2)32/h4,6,12-13,16,18,25,33H,3,5,7-11H2,1-2H3,(H,26,27,28,29)
- IUPAC Name
- 6-acetyl-8-(3-hydroxycyclopentyl)-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
- SMILES
- CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCC(O)C2)C1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M-H]- 206.33867 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+H]+ 208.69667 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.14812 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0788 mg/mL ALOGPS logP 1.15 ALOGPS logP 1.31 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.34 Chemaxon pKa (Strongest Basic) 8.86 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 123.58 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 129.09 m3·mol-1 Chemaxon Polarizability 49.57 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon