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

C17H22N6O — CID 159238632

About 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-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)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 159238632) has the molecular formula C17H22N6O and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 159238632
• Molecular Formula: C17H22N6O
• Molecular Weight: 333.45 g/mol
• Exact Mass: 333.23
• IUPAC Name: 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-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[N+]#[C-])CC[C@@]2([2H])C([2H])([2H])[2H])c2c([2H])c(C)[nH]c2n1
• InChI: InChI=1S/C17H22N6O/c1-11-5-6-23(15(24)8-18-3)9-14(11)22(4)17-13-7-12(2)21-16(13)19-10-20-17/h7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21)/t11-,14+/m1/s1/i1D3,7D,10D,11D,14D
• InChIKey: YSHXCOZZOBGGME-IYGVQJQDSA-N
• XLogP: 1.86
• TPSA: 69.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.45
LogP ≤ 5	1.86
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 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The IUPAC name of 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 159238632) is 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

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

The canonical SMILES for 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-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[N+]#[C-])CC[C@@]2([2H])C([2H])([2H])[2H])c2c([2H])c(C)[nH]c2n1.

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

The InChIKey is YSHXCOZZOBGGME-IYGVQJQDSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11-5-6-23(15(24)8-18-3)9-14(11)22(4)17-13-7-12(2)21-16(13)19-10-20-17/h7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21)/t11-,14+/m1/s1/i1D3,7D,10D,11D,14D.

What are the key properties of 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-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)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 333.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 159238632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).