Chemical identity

Neratinib Impurity 67

CAS not listed · C25H22ClN5O2

01Identity

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

Lazychem IDLC-36860
PubChem CID90448514
NameNeratinib Impurity 67
CAS RNNot listed
Molecular formulaC25H22ClN5O2
Molecular weight459.9 g/mol
IUPAC name4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(methylamino)quinoline-3-carbonitrile
InChIKeyXJHNSUARXKZQBQ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 90448514
Two-dimensional chemical structure of Neratinib Impurity 67
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 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 count4
Secondary amines2
Tertiary amines0
N-methyl amine sites0
SMILESCCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC
InChINot listed
Formula from structureC25H22ClN5O2
Molecular weight from structure459.9 g/mol

03Possible N-nitroso structures

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

Matched amine site2 candidates
Chemical structure of Neratinib Impurity 67 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 Neratinib Impurity 67, 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
C25H21ClN6O3
Candidate SMILES
CCOc1cc2ncc(C#N)c(N(N=O)c3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C25H21ClN6O3
Candidate SMILES
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N(C)N=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 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