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

C17H22N6O — CID 158376759

About 2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-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)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 158376759) has the molecular formula C17H22N6O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-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)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 158376759
• Molecular Formula: C17H22N6O
• Molecular Weight: 337.47 g/mol
• Exact Mass: 337.25
• IUPAC Name: 2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-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([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12
• 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/i1D3,4D3,7D,8D2,11D,14D
• InChIKey: YSHXCOZZOBGGME-QKEICREQSA-N
• XLogP: 1.86
• TPSA: 69.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.47
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 2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-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)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 158376759) is 2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-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)-3,4-dideuterio-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)-3,4-dideuterio-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([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12.

What is the InChIKey of 2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-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 YSHXCOZZOBGGME-QKEICREQSA-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/i1D3,4D3,7D,8D2,11D,14D.

What are the key properties of 2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-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)-3,4-dideuterio-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 337.47 g/mol, XLogP of 1.86, 5 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)-3,4-dideuterio-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 158376759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).