Metabolite Palbociclib M11

Name

Palbociclib M11

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HXS2ZN5MDY

CAS number

Not Available

Weight

Average: 463.542
Monoisotopic: 463.233187822

Chemical Formula

C₂₄H₂₉N₇O₃

InChI Key

QTXJMRDMTBHKJJ-UHFFFAOYSA-N

InChI

InChI=1S/C24H29N7O3/c1-14-17-12-27-24(28-20-11-19(33)18(13-26-20)30-9-7-25-8-10-30)29-22(17)31(16-5-3-4-6-16)23(34)21(14)15(2)32/h11-13,16,25H,3-10H2,1-2H3,(H2,26,27,28,29,33)

IUPAC Name

6-acetyl-8-cyclopentyl-2-{[4-hydroxy-5-(piperazin-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(N4CCNCC4)C(O)=C3)N=C2N(C2CCCC2)C1=O

Reactions

Palbociclib

Palbociclib M1, Palbociclib M11, Palbociclib M2, and Palbociclib M3

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-f72d976609a247415a70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-2c5a4666b1ed60fde35b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03ds-0000900000-e0e6208ea20dcf934c53
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0001900000-32ff9add87a367112170
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0001900000-ef7be1c08b75620bdcd7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0139500000-465d588db33db8a7ca79

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.46971	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.82771	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.10292	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.056 mg/mL	ALOGPS
logP	1.98	ALOGPS
logP	2.21	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.35	Chemaxon
pKa (Strongest Basic)	8.72	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	123.58 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	129.45 m³·mol^-1	Chemaxon
Polarizability	50.55 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Palbociclib M11

Structure for Palbociclib M11

Collision Cross Sections (CCS)