Chemical identity

3-((3R,4R)-4-Methyl-3-(methyl(5-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile

CAS 2101951-20-4 · C16H20N6O2

01Identity

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

Lazychem IDLC-02319
PubChem CID176489810
Name3-((3R,4R)-4-Methyl-3-(methyl(5-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
CAS RN2101951-20-4
Molecular formulaC16H20N6O2
Molecular weight328.38 g/mol
IUPAC name3-((3R,4R)-4-Methyl-3-(methyl(5-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
InChIKeyHQAPQPCBGRVLMS-MNOVXSKESA-N

02Structure identifiers

2D structurePubChem CID 176489810
2D structure: 3-((3R,4R)-4-Methyl-3-(methyl(5-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile, CAS 2101951-20-4
Structure of 3-((3R,4R)-4-Methyl-3-(methyl(5-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile (CAS 2101951-20-4). LazyChem record. Source identity: PubChem CID 176489810. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC16H20N6O2
InChIKeyHQAPQPCBGRVLMS-MNOVXSKESA-N
Ring count3
Defined stereocentres2
Unassigned stereocentres0
SMILESC[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C(=O)CN3)C(=O)CC#N
InChIInChI=1S/C16H20N6O2/c1-10-4-6-22(13(24)3-5-17)8-11(10)21(2)16-14-12(23)7-18-15(14)19-9-20-16/h9-11H,3-4,6-8H2,1-2H3,(H,18,19,20)/t10-,11+/m1/s1

03Stereochemistry

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

Defined stereocentres22D structure
Unassigned stereocentres02D structure
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

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to 3-((3R,4R)-4-Methyl-3-(methyl(5-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile, CAS 2101951-20-4
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 2101951-20-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 2101951-20-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Tofacitinib

View API and impurity family

Other names

  • Tofacitinib 5-Oxo Impurity
  • Tofacitinib Related Substance 8
  • 3-((3R,4R)-4-methyl-3-(methyl(5-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
  • (3R,4R)-3-[(6,7-Dihydro-5-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl)methylamino]-4-methyl-beta-oxo-1-piperidinepropanenitrile
  • 1-Piperidinepropanenitrile, 3-[(6,7-dihydro-5-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl)methylamino]-4-methyl-beta-oxo-, (3R,4R)-
  • 3-[(6,7-Dihydro-5-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl)methylamino]-4-methyl-beta-oxo-1-piperidinepropanenitrile, (3R,4R)-

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