Metabolite Palbociclib M13

Name

Palbociclib M13

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

ECT33K4N55

CAS number

Not Available

Weight

Average: 489.58
Monoisotopic: 489.248837886

Chemical Formula

C₂₆H₃₁N₇O₃

InChI Key

CWNCDFOPNJBLHP-UHFFFAOYSA-N

InChI

InChI=1S/C26H31N7O3/c1-16-21-15-28-26(30-24(21)33(19-6-4-5-7-19)25(36)23(16)17(2)34)29-22-9-8-20(14-27-22)32-12-10-31(11-13-32)18(3)35/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,27,28,29,30)

IUPAC Name

6-acetyl-2-{[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]amino}-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

SMILES

CC(=O)N1CCN(CC1)C1=CN=C(NC2=NC=C3C(C)=C(C(C)=O)C(=O)N(C4CCCC4)C3=N2)C=C1

Reactions

Palbociclib

Palbociclib M13

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0000900000-ef500c12688bd50b1705
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0000900000-2018dd37816510b849b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ke-0001900000-30282c79cd101b5ba92a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0000900000-b11d192856999e5504c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0005900000-4e3d191a7c10c1ee5ff6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kdr-3133900000-481413c828215b312044

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.20438	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.59995	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.51247	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 76725611
ChEMBL: CHEMBL3943980

Predicted Properties

Property	Value	Source
Water Solubility	0.0312 mg/mL	ALOGPS
logP	2.23	ALOGPS
logP	2.38	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.34	Chemaxon
pKa (Strongest Basic)	3.53	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	111.63 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	137.03 m³·mol^-1	Chemaxon
Polarizability	53.97 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Palbociclib M13

Structure for Palbociclib M13

Collision Cross Sections (CCS)