Chemical identity

Nilotinib Imidazolyl N-oxide

CAS 2139382-75-3 · C28H22F3N7O2

01Identity

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

Lazychem IDLC-23435
PubChem CID154789980
NameNilotinib Imidazolyl N-oxide
CAS RN2139382-75-3
Molecular formulaC28H22F3N7O2
Molecular weight545.53 g/mol
IUPAC name4-Methyl-N-[3-(4-methyl-3-oxido-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide
InChIKeyZKPCDROOIRRXJU-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 154789980
Two-dimensional chemical structure of Nilotinib Imidazolyl N-oxide, CAS 2139382-75-3
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 amines0
N-methyl amine sites0
SMILESO=C(NC1=CC(C(F)(F)F)=CC(N2C=C(C)[N+]([O-])=C2)=C1)C3=CC=C(C)C(NC4=NC=CC(C5=CC=CN=C5)=N4)=C3
InChINot listed
Formula from structureC28H22F3N7O2
Molecular weight from structure545.53 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 Nilotinib Imidazolyl N-oxide 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 Nilotinib Imidazolyl N-oxide, 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
C28H21F3N8O3
Candidate SMILES
Cc1ccc(C(=O)Nc2cc(-n3cc(C)[n+]([O-])c3)cc(C(F)(F)F)c2)cc1N(N=O)c1nccc(-c2cccnc2)n1

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 2139382-75-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2139382-75-3 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

Nilotinib

View API and impurity family

Other names

  • 4-Methyl-1-(3-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamido)-5-(trifluoromethyl)phenyl)-1H-imidazole 3-oxide

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