Metabolite Palbociclib M12

Name

Palbociclib M12

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

34V8J3Z3TR

CAS number

Not Available

Weight

Average: 475.553
Monoisotopic: 475.233187822

Chemical Formula

C₂₅H₂₉N₇O₃

InChI Key

OOHYZGGDEHSHOH-UHFFFAOYSA-N

InChI

InChI=1S/C25H29N7O3/c1-15-20-12-28-25(29-21-8-7-19(11-27-21)31-10-9-26-17(13-31)14-33)30-23(20)32(18-5-3-4-6-18)24(35)22(15)16(2)34/h7-8,11-12,14,17-18,26H,3-6,9-10,13H2,1-2H3,(H,27,28,29,30)

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-2-carbaldehyde

SMILES

CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNC(C3)C=O)N=C2N(C2CCCC2)C1=O

Reactions

Palbociclib

Palbociclib M12

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-7e4471bd7763bd96c55e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052b-0000900000-009c399ff84e1cf921b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0000900000-91b48e622613d4ede581
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fee-1001900000-a7c445d485679a8078b5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016s-0002900000-0257ca6f905ae1334a5f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0v59-0124900000-5444cdfd32bb602deff6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.08507	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.44307	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.53621	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0251 mg/mL	ALOGPS
logP	1.86	ALOGPS
logP	2.3	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.37	Chemaxon
pKa (Strongest Basic)	6.54	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	120.42 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	132.37 m³·mol^-1	Chemaxon
Polarizability	51.97 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	Yes	Chemaxon

Metabolite Palbociclib M12

Structure for Palbociclib M12

Collision Cross Sections (CCS)