Chemical identity

Palbociclib Piperazine N-Oxide Impurity

CAS 2174002-29-8 · C24H29N7O3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-24570
PubChem CID152630072
NamePalbociclib Piperazine N-Oxide Impurity
CAS RN2174002-29-8
Molecular formulaC24H29N7O3
Molecular weight463.5 g/mol
IUPAC name1-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine 1-oxide
InChIKeyZDIMBNTYWUUTJC-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 152630072
Two-dimensional chemical structure of Palbociclib Piperazine N-Oxide Impurity, CAS 2174002-29-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count5
Secondary amines2
Tertiary amines0
N-methyl amine sites0
SMILESCC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)[N+]4(CCNCC4)[O-])C5CCCC5)C(=O)C
InChINot listed
Formula from structureC24H29N7O3
Molecular weight from structure463.5 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site2 candidates
Chemical structure of Palbociclib Piperazine N-Oxide Impurity with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Palbociclib Piperazine N-Oxide Impurity, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C24H28N8O4
Candidate SMILES
CC(=O)c1c(C)c2cnc(N(N=O)c3ccc([N+]4([O-])CCNCC4)cn3)nc2n(C2CCCC2)c1=O
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C24H28N8O4
Candidate SMILES
CC(=O)c1c(C)c2cnc(Nc3ccc([N+]4([O-])CCN(N=O)CC4)cn3)nc2n(C2CCCC2)c1=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 2174002-29-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2174002-29-8 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Palbociclib

View API and impurity family

Other names

  • 6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-oxido-1-piperazinyl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one
  • 1-(6-((6-Acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine 1-oxide
  • 2174002-29-8
  • Palbociclib N-oxide
  • 1-[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]piperazin-1-ium-1-olate
  • CQ6Y33H744
  • 6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-oxidopiperazin-1-ium-1-yl)pyridin-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one
  • 1-Piperazin-N-oxide Palbociclib
  • Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-oxido-1-piperazinyl)-2-pyridinyl)amino)-
  • Palbociclib Impurity S
  • UNII-CQ6Y33H744
  • SCHEMBL28409462

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources