Chemical identity

Relugolix Impurity 44

CAS 3009131-56-7 · C30H28F2N6O5S

01Identity

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

Lazychem IDLC-26848
PubChem CID171935228
NameRelugolix Impurity 44
CAS RN3009131-56-7
Molecular formulaC30H28F2N6O5S
Molecular weight622.64 g/mol
IUPAC nameEthyl (4-(1-(2,6-difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)carbamate
InChIKeyJCKJNARPBVVYNY-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 171935228
Two-dimensional chemical structure of Relugolix Impurity 44, CAS 3009131-56-7
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 amines0
Tertiary amines1
N-methyl amine sites2
SMILESFC1=C(CN(C(N2C3=NN=C(OC)C=C3)=O)C4=C(C(CN(C)C)=C(C5=CC=C(NC(OCC)=O)C=C5)S4)C2=O)C(F)=CC=C1
InChINot listed
Formula from structureC30H28F2N6O5S
Molecular weight from structure622.64 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 Relugolix Impurity 44 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 Relugolix Impurity 44, 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
C29H25F2N7O6S
Candidate SMILES
CCOC(=O)Nc1ccc(-c2sc3c(c2CN(C)N=O)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)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 3009131-56-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 3009131-56-7 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

Relugolix

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