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

C16H20N6O — CID 59575760

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

1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 59575760) has the molecular formula C16H20N6O and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• PubChem CID: 59575760
• Molecular Formula: C16H20N6O
• Molecular Weight: 322.44 g/mol
• Exact Mass: 322.23
• IUPAC Name: 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
• SMILES: [2H]C([2H])([2H])[C@@H]1C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])[C@]1([2H])N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,13+/m1/s1/i1D3,5D2,7D2,9D2,13D
• InChIKey: YYMGYZDHOQYMFO-UPGJFUONSA-N
• XLogP: 1.55
• TPSA: 69.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.44
LogP ≤ 5	1.55
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-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?

The IUPAC name of 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 59575760) is 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

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

The canonical SMILES for 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is [2H]C([2H])([2H])[C@@H]1C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])[C@]1([2H])N(C)c1ncnc2[nH]ccc12.

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

The InChIKey is YYMGYZDHOQYMFO-UPGJFUONSA-N. The full InChI is InChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,13+/m1/s1/i1D3,5D2,7D2,9D2,13D.

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

1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 322.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 59575760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).