Metabolite Palbociclib M9

Name
Palbociclib M9
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
3M2KG2UE89
CAS number
Not Available
Weight
Average: 436.472
Monoisotopic: 436.185903277
Chemical Formula
C22H24N6O4
InChI Key
YIWNPHRTSDVRNX-UHFFFAOYSA-N
InChI
InChI=1S/C22H24N6O4/c1-12-16-10-25-22(26-17-8-7-14(9-24-17)23-11-18(30)31)27-20(16)28(15-5-3-4-6-15)21(32)19(12)13(2)29/h7-10,15,23H,3-6,11H2,1-2H3,(H,30,31)(H,24,25,26,27)
IUPAC Name
2-{[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]amino}acetic acid
SMILES
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(NCC(O)=O)C=C3)N=C2N(C2CCCC2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-de1d5b61e10f30e31316
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2002900000-ea67e5ac4b742b83f90e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0000900000-3ebeb67c86b572f10a90
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0005900000-7f548c6451595bcbbaed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fu-0009100000-7a6f6e7b00afadbaedd4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00y0-0359300000-48609566d6b73ce54ab5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.76144
predicted
DeepCCS 1.0 (2019)
[M+H]+202.11946
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.77061
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0378 mg/mLALOGPS
logP2.2ALOGPS
logP1.58Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.55Chemaxon
pKa (Strongest Basic)2.91Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area137.41 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity118.56 m3·mol-1Chemaxon
Polarizability46.43 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon