Chemical identity

Abemaciclib Impurity 15

CAS not listed · C27H32F2N8O

01Identity

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

Lazychem IDLC-32725
PubChem CID172990040
NameAbemaciclib Impurity 15
CAS RNNot listed
Molecular formulaC27H32F2N8O
Molecular weight522.6 g/mol
IUPAC nameN-[5-[(4-ethyl-1-oxidopiperazin-1-ium-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
InChIKeyDFNDKHQVAQHMFS-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 172990040
Two-dimensional chemical structure of Abemaciclib Impurity 15
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, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count5
Secondary amines1
Tertiary amines1
N-methyl amine sites0
SMILESCCN1CC[N+](CC1)(CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F)[O-]
InChINot listed
Formula from structureC27H32F2N8O
Molecular weight from structure522.6 g/mol

03Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Abemaciclib Impurity 15 with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from Abemaciclib Impurity 15, 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 1Direct secondary-amine nitrosation
Matched site
N atom 16
Calculated formula
C27H31F2N9O2
Candidate SMILES
CCN1CC[N+]([O-])(Cc2ccc(N(N=O)c3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1

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 FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

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