Chemical identity

O-Demethyl Vandetanib-D4

CAS 1346599-97-0 · C21H18D4BrFN4O2

01Identity

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

Lazychem IDLC-23803
PubChem CID71315180
NameO-Demethyl Vandetanib-D4
CAS RN1346599-97-0
Molecular formulaC21H18D4BrFN4O2
Molecular weight465.35 g/mol
IUPAC name4-(4-bromo-2-fluoroanilino)-7-[(2,2,6,6-tetradeuterio-1-methylpiperidin-4-yl)methoxy]quinazolin-6-ol
InChIKeyXFRILWHQVZXWIN-KXGHAPEVSA-N

02Structure identifiers

2D structurePubChem CID 71315180
Two-dimensional chemical structure of O-Demethyl Vandetanib-D4, CAS 1346599-97-0
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 amines1
Tertiary amines1
N-methyl amine sites1
SMILESOC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC4CC([2H])([2H])N(C)C([2H])([2H])C4
InChINot listed
Formula from structureC21H22BrFN4O2
Molecular weight from structure465.35 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 O-Demethyl Vandetanib-D4 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 O-Demethyl Vandetanib-D4, 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
C21H21BrFN5O3
Candidate SMILES
[2H]C1([2H])CC(COc2cc3ncnc(N(N=O)c4ccc(Br)cc4F)c3cc2O)CC([2H])([2H])N1C
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C20H19BrFN5O3
Candidate SMILES
[2H]C1([2H])CC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2O)CC([2H])([2H])N1N=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 1346599-97-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1346599-97-0 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

Vandetanib

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