2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone

C16H20N6O — CID 59575813

About 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone

2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 59575813) has the molecular formula C16H20N6O and a molecular weight of 319.42 g/mol. Its IUPAC name is 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 59575813
• Molecular Formula: C16H20N6O
• Molecular Weight: 319.42 g/mol
• Exact Mass: 319.21
• IUPAC Name: 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• SMILES: [2H]c1nc(N(C)[C@@]2([2H])CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]2C([2H])([2H])[2H])c2cc[nH]c2n1
• InChI: InChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,13+/m1/s1/i1D3,8D2,10D,13D
• InChIKey: YYMGYZDHOQYMFO-NVRWWODISA-N
• XLogP: 1.55
• TPSA: 69.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.42
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The IUPAC name of 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 59575813) is 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

What is the SMILES notation for 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The canonical SMILES for 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is [2H]c1nc(N(C)[C@@]2([2H])CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]2C([2H])([2H])[2H])c2cc[nH]c2n1.

What is the InChIKey of 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The InChIKey is YYMGYZDHOQYMFO-NVRWWODISA-N. The full InChI is InChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,13+/m1/s1/i1D3,8D2,10D,13D.

What are the key properties of 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 319.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 59575813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).