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

C48H60N18O3 — CID 159799286

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

2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 159799286) has the molecular formula C48H60N18O3 and a molecular weight of 949.20 g/mol. Its IUPAC name is 2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 159799286
• Molecular Formula: C48H60N18O3
• Molecular Weight: 949.20 g/mol
• Exact Mass: 948.58
• IUPAC Name: 2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• SMILES: [2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C)[C@@]([2H])(N(C)c2ncnc3[nH]ccc23)C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@H](N(C)c2ncnc3[nH]ccc23)C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/3C16H20N6O/c3*1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h3*4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t3*11-,13+/m111/s1/i1D3,8D2,11D;8D2,13D;8D2,11D
• InChIKey: NJOSCFYCYAJSJT-XCKUJRBMSA-N
• XLogP: 4.65
• TPSA: 208.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.20
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 159799286) is 2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

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

The canonical SMILES for 2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is [2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C)[C@@]([2H])(N(C)c2ncnc3[nH]ccc23)C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@H](N(C)c2ncnc3[nH]ccc23)C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1.

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

The InChIKey is NJOSCFYCYAJSJT-XCKUJRBMSA-N. The full InChI is InChI=1S/3C16H20N6O/c3*1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h3*4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t3*11-,13+/m111/s1/i1D3,8D2,11D;8D2,13D;8D2,11D.

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

2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 949.20 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 159799286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).