2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone

C51H66N18O3 — CID 159238647

About 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone

2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 159238647) has the molecular formula C51H66N18O3 and a molecular weight of 1001.35 g/mol. Its IUPAC name is 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 159238647
• Molecular Formula: C51H66N18O3
• Molecular Weight: 1001.35 g/mol
• Exact Mass: 1000.69
• IUPAC Name: 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• SMILES: [2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@@]3([2H])C)C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]3C)C([2H])([2H])[2H])c12
• InChI: InChI=1S/3C17H22N6O/c3*1-11-5-6-23(15(24)8-18-3)9-14(11)22(4)17-13-7-12(2)21-16(13)19-10-20-17/h3*7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21)/t3*11-,14+/m111/s1/i4D3,7D,8D2,11D;1D3,4D3,7D,8D2;4D3,7D,8D2
• InChIKey: KTUHOWKFQGZVQY-ORLZSNAASA-N
• XLogP: 5.58
• TPSA: 208.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.35
LogP ≤ 5	5.58
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)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The IUPAC name of 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 159238647) is 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

What is the SMILES notation for 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The canonical SMILES for 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is [2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@@]3([2H])C)C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]3C)C([2H])([2H])[2H])c12.

What is the InChIKey of 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The InChIKey is KTUHOWKFQGZVQY-ORLZSNAASA-N. The full InChI is InChI=1S/3C17H22N6O/c3*1-11-5-6-23(15(24)8-18-3)9-14(11)22(4)17-13-7-12(2)21-16(13)19-10-20-17/h3*7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21)/t3*11-,14+/m111/s1/i4D3,7D,8D2,11D;1D3,4D3,7D,8D2;4D3,7D,8D2.

What are the key properties of 2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 1001.35 g/mol, XLogP of 5.58, 13 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)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 159238647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).