Metabolite Palbociclib M10

Name

Palbociclib M10

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 449.515
Monoisotopic: 449.217537757

Chemical Formula

C₂₃H₂₇N₇O₃

InChI Key

MXJGEJDRFXVACY-UHFFFAOYSA-N

InChI

InChI=1S/C23H27N7O3/c1-14-17-13-26-23(27-18-7-6-16(12-25-18)29-10-8-24-9-11-29)28-20(17)30(15-4-2-3-5-15)21(31)19(14)22(32)33/h6-7,12-13,15,24H,2-5,8-11H2,1H3,(H,32,33)(H,25,26,27,28)

IUPAC Name

8-cyclopentyl-5-methyl-7-oxo-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

SMILES

CC1=C(C(O)=O)C(=O)N(C2CCCC2)C2=NC(NC3=NC=C(C=C3)N3CCNCC3)=NC=C12

Reactions

Palbociclib

Palbociclib M10

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000900000-1727b29654cca4f9aa45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0000900000-a95a2c629d2de2963c20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009400000-696437bdaeece535f1b5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0000900000-383d1895374a0b861b76
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-008j-1119600000-3e7ec7a52977045bf511
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0009700000-f099ecdb14e6fddfba42

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.67337	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.06894	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.02713	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 11349769

Predicted Properties

Property	Value	Source
Water Solubility	0.0226 mg/mL	ALOGPS
logP	1.11	ALOGPS
logP	-0.032	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.57	Chemaxon
pKa (Strongest Basic)	8.86	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	123.58 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	123.92 m³·mol^-1	Chemaxon
Polarizability	48.44 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 M10

Structure for Palbociclib M10

Collision Cross Sections (CCS)