Chemical identity

CY2QD593C8

CAS 2814571-36-1 · C55H46F4N12O7S2

01Identity

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

Lazychem IDLC-26842
PubChem CID171390183
NameCY2QD593C8
CAS RN2814571-36-1
Molecular formulaC55H46F4N12O7S2
Molecular weight1127.2 g/mol
IUPAC name1,3-bis(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)urea
InChIKeyQZRWJZOJDXHHEH-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 171390183
Two-dimensional chemical structure of CY2QD593C8, CAS 2814571-36-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 10 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 count10
Secondary amines0
Tertiary amines2
N-methyl amine sites4
SMILESCN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NC6=CC=C(C=C6)C7=C(C8=C(S7)N(C(=O)N(C8=O)C9=NN=C(C=C9)OC)CC1=C(C=CC=C1F)F)CN(C)C
InChINot listed
Formula from structureC55H46F4N12O7S2
Molecular weight from structure1127.2 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 CY2QD593C8 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 CY2QD593C8, 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
C54H43F4N13O8S2
Candidate SMILES
COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)Nc5ccc(-c6sc7c(c6CN(C)N=O)c(=O)n(-c6ccc(OC)nn6)c(=O)n7Cc6c(F)cccc6F)cc5)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1

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 2814571-36-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2814571-36-1 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

  • Relugolix Impurity 10
  • 1,3-Bis(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)urea
  • 2814571-36-1
  • Relugolix Impurity 22
  • CY2QD593C8
  • G87800
  • N,N'-Bis[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea
  • Urea, N,N'-bis[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-

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