Chemical identity

Abemaciclib-D8

CAS 2088650-53-5 · C27H24D8F2N8

01Identity

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

Lazychem IDLC-04443
PubChem CID129010154
NameAbemaciclib-D8
CAS RN2088650-53-5
Molecular formulaC27H24D8F2N8
Molecular weight514.65 g/mol
IUPAC name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(2,2,3,3,5,5,6,6-octadeuterio-4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]pyrimidin-2-amine
InChIKeyUZWDCWONPYILKI-JNJBWJDISA-N

02Structure identifiers

2D structurePubChem CID 129010154
Two-dimensional chemical structure of Abemaciclib-D8, CAS 2088650-53-5
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 amines2
N-methyl amine sites0
SMILESCC1=NC2=C(F)C=C(C3=NC(NC4=NC=C(CN5C([2H])([2H])C([2H])([2H])N(CC)C([2H])([2H])C5([2H])[2H])C=C4)=NC=C3F)C=C2N1C(C)C
InChINot listed
Formula from structureC27H32F2N8
Molecular weight from structure514.65 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-D8 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-D8, 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 12
Calculated formula
C27H31F2N9O
Candidate SMILES
[2H]C1([2H])N(CC)C([2H])([2H])C([2H])([2H])N(Cc2ccc(N(N=O)c3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C1([2H])[2H]

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 2088650-53-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2088650-53-5 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

Abemaciclib

View API and impurity family

Other names

No synonyms are listed.

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