Metabolite Palbociclib M5

Name
Palbociclib M5
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
42ZX2XWP8U
CAS number
Not Available
Weight
Average: 461.526
Monoisotopic: 461.217537757
Chemical Formula
C24H27N7O3
InChI Key
UAWDTYVCNRVILY-UHFFFAOYSA-N
InChI
InChI=1S/C24H27N7O3/c1-14-18-12-27-24(28-19-8-7-17(11-26-19)30-10-9-25-20(33)13-30)29-22(18)31(16-5-3-4-6-16)23(34)21(14)15(2)32/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3,(H,25,33)(H,26,27,28,29)
IUPAC Name
4-[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]piperazin-2-one
SMILES
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNC(=O)C3)N=C2N(C2CCCC2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-87cb71f3e15596f9f966
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-196a629000a1e99240a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0001900000-022ca5f1864c7aa2796f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-55251b9738d0ed0777a3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009800000-55d297d64209f8fcbfee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02du-1229700000-af5a27709c5dd105c085
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.19691
predicted
DeepCCS 1.0 (2019)
[M+H]+212.55492
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.64806
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0242 mg/mLALOGPS
logP1.88ALOGPS
logP2.03Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.31Chemaxon
pKa (Strongest Basic)3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area120.42 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity127.55 m3·mol-1Chemaxon
Polarizability49.77 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon