Ritlecitinib

C₁₅H₁₉N₅O — CID 118115473

About Ritlecitinib

Ritlecitinib (PubChem CID 118115473) has the molecular formula C₁₅H₁₉N₅O and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: Ritlecitinib
• PubChem CID: 118115473
• Molecular Formula: C₁₅H₁₉N₅O
• Molecular Weight: 285.35 g/mol
• Exact Mass: 285.16
• IUPAC Name: 1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C
• InChI: InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
• InChIKey: CBRJPFGIXUFMTM-WDEREUQCSA-N
• XLogP: 1.94
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.35
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ritlecitinib?

The IUPAC name of Ritlecitinib (CID 118115473) is 1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for Ritlecitinib?

The canonical SMILES for Ritlecitinib is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C.

What is the InChIKey of Ritlecitinib?

The InChIKey is CBRJPFGIXUFMTM-WDEREUQCSA-N. The full InChI is InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1.

What are the key properties of Ritlecitinib?

Ritlecitinib has a molecular weight of 285.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ritlecitinib is sourced from PubChem (CID 118115473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118115473 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5728 — approved-drug record (CC BY-SA 4.0)

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