Chemical identity

Palbociclib Impurity 8

CAS 827022-31-1 · C31H41N7O4

01Identity

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

Lazychem IDLC-24548
PubChem CID131885620
NamePalbociclib Impurity 8
CAS RN827022-31-1
Molecular formulaC31H41N7O4
Molecular weight575.71 g/mol
IUPAC nametert-butyl-4-(6-((8-cyclopentyl-6-(2-ethoxyvinyl)-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine-1-carboxylate
InChIKeyFGLKCIDFAPLIOT-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 131885620
Two-dimensional chemical structure of Palbociclib Impurity 8, CAS 827022-31-1
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 amines1
Tertiary amines1
N-methyl amine sites0
SMILESCCOC=CC1=C(C2=CN=C(N=C2N(C1=O)C3CCCC3)NC4=NC=C(C=C4)N5CCN(CC5)C(=O)OC(C)(C)C)C
InChINot listed
Formula from structureC31H41N7O4
Molecular weight from structure575.71 g/mol

03Possible N-nitroso structures

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

Matched amine site1 candidate
Chemical structure of Palbociclib Impurity 8 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 Impurity 8, 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
C31H40N8O5
Candidate SMILES
CCOC=Cc1c(C)c2cnc(N(N=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)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 827022-31-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 827022-31-1 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

  • Palbociclib Impurity 37
  • 827022-31-1
  • SCHEMBL28443627

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