Metabolite Palbociclib M7

Name
Palbociclib M7
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
MFE52VXZ4H
CAS number
Not Available
Weight
Average: 463.542
Monoisotopic: 463.233187822
Chemical Formula
C24H29N7O3
InChI Key
GCUPXEXOHMNRRB-UHFFFAOYSA-N
InChI
InChI=1S/C24H29N7O3/c1-15-19-14-26-24(27-20-8-7-18(13-25-20)29-9-11-30(34)12-10-29)28-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,34H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
IUPAC Name
6-acetyl-8-cyclopentyl-2-{[5-(4-hydroxypiperazin-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)N3CCN(O)CC3)N=C2N(C2CCCC2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-d2e01f4e421120731f9a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-d8873dc0935cabf69e5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-07vi-0001900000-db5c8c6036697d19336e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0000900000-241f5b4ab2949d825ac4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0004900000-14a6b3d333f290262788
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufu-0437900000-c658fdd2662c101123b9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.00761
predicted
DeepCCS 1.0 (2019)
[M+H]+211.36562
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.59831
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.126 mg/mLALOGPS
logP2ALOGPS
logP2.39Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.34Chemaxon
pKa (Strongest Basic)3.54Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area114.79 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity129.23 m3·mol-1Chemaxon
Polarizability50.55 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon