Metabolite Palbociclib M8

Name
Palbociclib M8
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
LEJ25Z8GJV
CAS number
Not Available
Weight
Average: 511.6
Monoisotopic: 511.200173616
Chemical Formula
C24H29N7O4S
InChI Key
SOMVIPDQHCDCLU-UHFFFAOYSA-N
InChI
InChI=1S/C24H29N7O4S/c1-15-19-14-26-24(28-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32)27-20-8-7-18(13-25-20)29-9-11-30(12-10-29)36(34)35/h7-8,13-14,17H,3-6,9-12H2,1-2H3,(H,34,35)(H,25,26,27,28)
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]piperazine-1-sulfinic acid
SMILES
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCN(CC3)S(O)=O)N=C2N(C2CCCC2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0000790000-7ba375e3e0b449d987aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000690000-39af380c7e3db817e131
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u1-0000910000-72fa81c9873d4fe84dc5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0001900000-a8c1324744d9ecae4b8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-b6be9b7ff82c89da347d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0iki-4013910000-eedbcf96d121ddcffd46
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.10545
predicted
DeepCCS 1.0 (2019)
[M+H]+219.46344
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.65477
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.424 mg/mLALOGPS
logP2.15ALOGPS
logP0.39Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.99Chemaxon
pKa (Strongest Basic)3.55Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area131.86 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity136.43 m3·mol-1Chemaxon
Polarizability54.53 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon