Metabolite Palbociclib M6

Name
Palbociclib M6
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
UC494VDS3Q
CAS number
Not Available
Weight
Average: 479.541
Monoisotopic: 479.228102442
Chemical Formula
C24H29N7O4
InChI Key
NNKRKMXTJOZTFL-UHFFFAOYSA-N
InChI
InChI=1S/C24H29N7O4/c1-13-17-10-27-24(28-18-8-7-16(9-25-18)30-12-19(33)26-11-20(30)34)29-22(17)31(15-5-3-4-6-15)23(35)21(13)14(2)32/h7-10,15,19-20,26,33-34H,3-6,11-12H2,1-2H3,(H,25,27,28,29)
IUPAC Name
6-acetyl-8-cyclopentyl-2-{[5-(2,5-dihydroxypiperazin-1-yl)pyridin-2-yl]amino}-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
SMILES
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CC(O)NCC3O)N=C2N(C2CCCC2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0000900000-0849d48d782a79314913
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-0000900000-1eb3a2a7ef3da8645d8a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03l3-0000900000-fb56619908eea7f4ed87
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-2000900000-e366f1464df15c296234
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009400000-7e6079a751c26573732a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0m29-2119800000-d18659a46aa9bcdf3ea6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.083
predicted
DeepCCS 1.0 (2019)
[M+H]+214.441
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.53415
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.416 mg/mLALOGPS
logP0.65ALOGPS
logP2.04Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.22Chemaxon
pKa (Strongest Basic)7.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area143.81 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity129.53 m3·mol-1Chemaxon
Polarizability51.54 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon