Metabolite Palbociclib M3

Name

Palbociclib M3

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2AQ74U7L98

CAS number

Not Available

Weight

Average: 463.542
Monoisotopic: 463.233187822

Chemical Formula

C₂₄H₂₉N₇O₃

InChI Key

IIIWEDAOZYOTFW-UHFFFAOYSA-N

InChI

InChI=1S/C24H29N7O3/c1-14-18-12-27-24(28-19-8-7-17(11-26-19)30-10-9-25-20(33)13-30)29-22(18)31(16-5-3-4-6-16)23(34)21(14)15(2)32/h7-8,11-12,16,20,25,33H,3-6,9-10,13H2,1-2H3,(H,26,27,28,29)

IUPAC Name

6-acetyl-8-cyclopentyl-2-{[5-(3-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)N3CCNC(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-0000900000-64b085cd90810d357a26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0001900000-7d224d8c2b33ef65af3f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-0000900000-ff6f6ae32ca94f1583c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07cr-1000900000-c549c83495b84922e8e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009800000-be1a128e8ccd0db4b3e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gyc-1129600000-41e8588d95ad953f2261

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.86937	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.22737	predicted	DeepCCS 1.0 (2019)
[M+Na]+	216.55379	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0808 mg/mL	ALOGPS
logP	1.22	ALOGPS
logP	2.41	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.32	Chemaxon
pKa (Strongest Basic)	7.85	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	128.5 m³·mol^-1	Chemaxon
Polarizability	50.73 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 M3

Structure for Palbociclib M3

Collision Cross Sections (CCS)