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

C51H66N18O3 — CID 159238650

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

1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 159238650) has the molecular formula C51H66N18O3 and a molecular weight of 1005.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 159238650
• Molecular Formula: C51H66N18O3
• Molecular Weight: 1005.37 g/mol
• Exact Mass: 1004.72
• IUPAC Name: 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• SMILES: [2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])CN(C(=O)C[N+]#[C-])CC[C@@]2([2H])C([2H])([2H])[2H])c2c([2H])c(C)[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])CN(C(=O)C[N+]#[C-])CC[C@@]2([2H])C)c2c([2H])c(C)[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])CN(C(=O)C[N+]#[C-])CC[C@H]2C([2H])([2H])[2H])c2c([2H])c(C)[nH]c2n1
• 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/i1D3,4D3,7D,10D,11D,14D;4D3,7D,10D,11D,14D;1D3,4D3,7D,10D,14D
• InChIKey: KTUHOWKFQGZVQY-PISYTWNUSA-N
• XLogP: 5.58
• TPSA: 208.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.37
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 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The IUPAC name of 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 159238650) is 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-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 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The canonical SMILES for 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is [2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])CN(C(=O)C[N+]#[C-])CC[C@@]2([2H])C([2H])([2H])[2H])c2c([2H])c(C)[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])CN(C(=O)C[N+]#[C-])CC[C@@]2([2H])C)c2c([2H])c(C)[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])CN(C(=O)C[N+]#[C-])CC[C@H]2C([2H])([2H])[2H])c2c([2H])c(C)[nH]c2n1.

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

The InChIKey is KTUHOWKFQGZVQY-PISYTWNUSA-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/i1D3,4D3,7D,10D,11D,14D;4D3,7D,10D,11D,14D;1D3,4D3,7D,10D,14D.

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

1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 1005.37 g/mol, XLogP of 5.58, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 159238650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).