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

C17H22N6O — CID 159238597

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

2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone (PubChem CID 159238597) has the molecular formula C17H22N6O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 159238597
• Molecular Formula: C17H22N6O
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.27
• IUPAC Name: 2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
• SMILES: [2H]c1c(C)[nH]c2ncnc(N([C@H]3C([2H])([2H])N(C(=O)C([2H])([2H])[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]3([2H])C)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/i4D3,5D2,6D2,7D,8D2,9D2,11D
• InChIKey: YSHXCOZZOBGGME-MQKNSZPRSA-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	339.48
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-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone?

The IUPAC name of 2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone (CID 159238597) is 2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone.

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

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

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

The InChIKey is YSHXCOZZOBGGME-MQKNSZPRSA-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/i4D3,5D2,6D2,7D,8D2,9D2,11D.

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

2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone has a molecular weight of 339.48 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 2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 159238597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).