Chemical identity

Abemaciclib Mesylate

CAS 1231930-82-7 · C28H36F2N8O3S

01Identity

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

Lazychem IDLC-04439
PubChem CID71576678
NameAbemaciclib Mesylate
CAS RN1231930-82-7
Molecular formulaC28H36F2N8O3S
Molecular weight602.7 g/mol
IUPAC nameN-[5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinamine Methanesulfonate
InChIKeyNCJPFQPEVDHJAZ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 71576678
Two-dimensional chemical structure of Abemaciclib Mesylate, CAS 1231930-82-7
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
SMILESCCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F.CS(=O)(=O)O
InChINot listed
Formula from structureC28H36F2N8O3S
Molecular weight from structure602.7 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 Mesylate 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 Mesylate, 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
C28H35F2N9O4S
Candidate SMILES
CCN1CCN(Cc2ccc(N(N=O)c3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)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 1231930-82-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1231930-82-7 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

  • Abemaciclib Methanesulfonate
  • N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine methanesulfonate
  • 2-Pyrimidinamine, N-(5-((4-ethyl-1-piperazinyl)methyl)-2-pyridinyl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)-, methanesulfonate (1:1)
  • N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
  • methanesulfonic acid
  • Methanesulfonic acid--N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine (1/1)
  • 1231930-82-7
  • Abemaciclib mesylate
  • LY-2835219 methanesulfonate
  • KKT462Q807
  • RefChem:108489
  • LY2835219 Mesylate

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