Metabolite Palbociclib M4

Name

Palbociclib M4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

DMA9PH4XE3

CAS number

Not Available

Weight

Average: 421.505
Monoisotopic: 421.222623137

Chemical Formula

C₂₂H₂₇N₇O₂

InChI Key

YDDZYJNEXVSNOR-UHFFFAOYSA-N

InChI

InChI=1S/C22H27N7O2/c1-13-17-12-26-22(27-18-8-7-15(11-25-18)24-10-9-23)28-20(17)29(16-5-3-4-6-16)21(31)19(13)14(2)30/h7-8,11-12,16,24H,3-6,9-10,23H2,1-2H3,(H,25,26,27,28)

IUPAC Name

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

SMILES

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

Reactions

Palbociclib

Palbociclib M14 and Palbociclib M4

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-94e9c3171c3f94c910ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0002900000-6fdcb4bfd00b50738928
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05g0-0004900000-5dbb6d96db768c5a717d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0006900000-5ac8b8adcf5667c2a865
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0m29-0009100000-06fd677826002ed649f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01z9-0329100000-5ca65bed92e6c7e7bd29

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.2596	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.7068	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.86797	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 11349732

Predicted Properties

Property	Value	Source
Water Solubility	0.047 mg/mL	ALOGPS
logP	2.08	ALOGPS
logP	1.71	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.4	Chemaxon
pKa (Strongest Basic)	9.61	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	126.13 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	120.43 m³·mol^-1	Chemaxon
Polarizability	46.99 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Palbociclib M4

Structure for Palbociclib M4

Collision Cross Sections (CCS)