Chemical identity

N-Desmethyl Vandetanib

CAS 338992-12-4 · C21H22BrFN4O2

01Identity

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

Lazychem IDLC-21234
PubChem CID5329048
NameN-Desmethyl Vandetanib
CAS RN338992-12-4
Molecular formulaC21H22BrFN4O2
Molecular weight461.3 g/mol
IUPAC nameN-(4-Bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
InChIKeyHTCPERSEGREUFC-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 5329048
Two-dimensional chemical structure of N-Desmethyl Vandetanib, CAS 338992-12-4
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
SMILESCOC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCC4CCNCC4
InChINot listed
Formula from structureC21H22BrFN4O2
Molecular weight from structure461.3 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 N-Desmethyl Vandetanib 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 N-Desmethyl Vandetanib, 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
COc1cc2c(N(N=O)c3ccc(Br)cc3F)ncnc2cc1OCC1CCNCC1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C21H21BrFN5O3
Candidate SMILES
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(N=O)CC1

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 338992-12-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 338992-12-4 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

  • 4-(4-Bromo-2-fluoroanilino)-6-methoxy-7-((piperidin-4-yl)methoxy)quinazoline

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