Chemical identity

3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide / Fedratinib FDR Imp-3

CAS 936091-39-3 · C23H28N6O3S

01Identity

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

Lazychem IDLC-02324
PubChem CID44816080
Name3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide / Fedratinib FDR Imp-3
CAS RN936091-39-3
Molecular formulaC23H28N6O3S
Molecular weight468.58 g/mol
IUPAC name3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide
InChIKeyCWVNGUSSWBTKNM-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 44816080
Two-dimensional chemical structure of 3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide / Fedratinib FDR Imp-3, CAS 936091-39-3
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. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count4
Secondary amines2
Tertiary amines1
N-methyl amine sites0
SMILESCC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)N)NC3=CC=C(C=C3)OCCN4CCCC4
InChINot listed
Formula from structureC23H28N6O3S
Molecular weight from structure468.58 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 3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide / Fedratinib FDR Imp-3 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 3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide / Fedratinib FDR Imp-3, 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
C23H27N7O4S
Candidate SMILES
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1N(N=O)c1cccc(S(N)(=O)=O)c1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C23H27N7O4S
Candidate SMILES
Cc1cnc(N(N=O)c2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1

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 936091-39-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 936091-39-3 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

Fedratinib

View API and impurity family

Other names

  • Fedratinib FDR Impurity 3
  • 3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide
  • 936091-39-3
  • Fedratinib Impurity 6
  • AF6HY7JG6M
  • SCHEMBL264158
  • SCHEMBL30381504
  • CWVNGUSSWBTKNM-UHFFFAOYSA-N
  • 3-[[5-Methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide
  • Benzenesulfonamide, 3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]-

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