Chemical identity

Abrocitinib (API)

CAS 1622902-68-4 · C14H21N5O2S

01Identity

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

Lazychem IDLC-04530
PubChem CID78323835
NameAbrocitinib (API)
CAS RN1622902-68-4
Molecular formulaC14H21N5O2S
Molecular weight323.42 g/mol
IUPAC nameN-((1s,3s)-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide
InChIKeyIUEWXNHSKRWHDY-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 78323835
Two-dimensional chemical structure of Abrocitinib (API), CAS 1622902-68-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines1
N-methyl amine sites1
SMILESCCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3
InChINot listed
Formula from structureC14H21N5O2S
Molecular weight from structure323.42 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 Abrocitinib (API) 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 Abrocitinib (API), 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
C13H18N6O3S
Candidate SMILES
CCCS(=O)(=O)NC1CC(N(N=O)c2ncnc3[nH]ccc23)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 1622902-68-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1622902-68-4 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

Abrocitinib

View associated product family

Other names

  • Abrocitinib
  • N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide
  • RefChem:926945
  • 1622902-68-4
  • PF-04965842
  • Cibinqo
  • N-[cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
  • Abrocitinib [USAN]
  • 73SM5SF3OR
  • N-((1s,3s)-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide
  • N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
  • CHEMBL4101725

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