Chemical identity

Tofacitinib Impurity V

CAS 1616761-00-2 · C16H19ClN6O

01Identity

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

Lazychem IDLC-29820
PubChem CID78358283
NameTofacitinib Impurity V
CAS RN1616761-00-2
Molecular formulaC16H19ClN6O
Molecular weight346.8 g/mol
IUPAC name3-((3R,4R)-3-((2-Chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile
InChIKeyPBBKAMYFZVSJCI-PWSUYJOCSA-N

02Structure identifiers

2D structurePubChem CID 78358283
Two-dimensional chemical structure of Tofacitinib Impurity V, CAS 1616761-00-2
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, has 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines1
N-methyl amine sites1
SMILESC[C@@H]1CCN(C[C@@H]1N(C)C2=NC(=NC3=C2C=CN3)Cl)C(=O)CC#N
InChINot listed
Formula from structureC16H19ClN6O
Molecular weight from structure346.8 g/mol

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible 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 Tofacitinib Impurity V 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 Tofacitinib Impurity V, 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
C15H16ClN7O2
Candidate SMILES
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(N=O)c1nc(Cl)nc2[nH]ccc12

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.

05India 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 1616761-00-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1616761-00-2 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.

06Names and relationships

Associated parent compound

Tofacitinib

View API and impurity family

Other names

  • 2-Chloro-tofacitinib
  • N-Methyl-N-(3R, 4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine
  • 3-Oxopropanenitrile
  • 3-((3R,4R)-3-((2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile
  • 1616761-00-2
  • 8J9ZSS3KKQ
  • MFCD26967971
  • Tofacitinib Impurity 7
  • (3S,4S)-2-Chloro-Tofacitinib
  • UNII-8J9ZSS3KKQ
  • orb3181371
  • SCHEMBL15861365

Related records from the same parent family

07Documented 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.

08Sources