2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone

C16H20N6O — CID 89004156

IUPAC2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
SMILES[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])C([2H])([2H])N(C(=O)C([2H])([2H])[N+]#[C-])CC[C@@]2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1
InChIInChI=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/i1D3,3D3,8D2,9D2,10D,11D,13D
InChIKeyYYMGYZDHOQYMFO-JHHRKBGISA-N
MW325.46 g/mol
LogP1.55
Rot. Bonds5

About 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone

2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone (PubChem CID 89004156) has the molecular formula C16H20N6O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
PubChem CID89004156
Molecular FormulaC16H20N6O
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
SMILES[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])C([2H])([2H])N(C(=O)C([2H])([2H])[N+]#[C-])CC[C@@]2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1
InChIInChI=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/i1D3,3D3,8D2,9D2,10D,11D,13D
InChIKeyYYMGYZDHOQYMFO-JHHRKBGISA-N
XLogP1.55
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 59575725
2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
CID 89004212
2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 89004143
2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 59575813
2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-(trideuteriomethyl)-3-[trideuteriomethyl-(2,5,6-trideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone
CID 89004175
tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate
CID 59575770
2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 89004183
2,2-dideuterio-2-isocyano-1-[(5R)-2,2,3,3,4,5,6,6-octadeuterio-4-(trideuteriomethyl)-5-[trideuteriomethyl-(2,5,7-trideuterio-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 89004158
2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 159799286
2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone
CID 59575828
1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 89004199
2-isocyano-1-[(3R,4R)-2,2,6,6-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone
CID 59575737

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone (CID 89004156) is 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone is [2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])C([2H])([2H])N(C(=O)C([2H])([2H])[N+]#[C-])CC[C@@]2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1.
What is the InChIKey of 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
The InChIKey is YYMGYZDHOQYMFO-JHHRKBGISA-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/i1D3,3D3,8D2,9D2,10D,11D,13D.
What are the key properties of 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone has a molecular weight of 325.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 89004156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).