1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone

C16H20N6O — CID 89004127

IUPAC1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
SMILES[2H]c1nc(N(C)[C@@H]2[C@H](C)C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([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/i5D2,7D2,9D2,10D
InChIKeyYYMGYZDHOQYMFO-PVPSGESFSA-N
MW319.42 g/mol
LogP1.55
Rot. Bonds3

About 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone

1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone (PubChem CID 89004127) has the molecular formula C16H20N6O and a molecular weight of 319.42 g/mol. Its IUPAC name is 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

Compound Name1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
PubChem CID89004127
Molecular FormulaC16H20N6O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
SMILES[2H]c1nc(N(C)[C@@H]2[C@H](C)C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([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/i5D2,7D2,9D2,10D
InChIKeyYYMGYZDHOQYMFO-PVPSGESFSA-N
XLogP1.55
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
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 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone with MolForge

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Related Compounds

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
2-isocyano-1-[(3R,4R)-2,2,6,6-tetradeuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
CID 89004240
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
2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,6,6-tetradeuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
CID 89004232
(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-[(3R,4R)-2,2,3,5,5,6,6-heptadeuterio-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylazanium
CID 123642966
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)-4-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 89004143
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
2,2-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-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
(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-[(3S,4R)-2,2,3,5,5,6,6-heptadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylazanium
CID 123882266

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone?
The IUPAC name of 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone (CID 89004127) is 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone.
What is the SMILES notation for 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone?
The canonical SMILES for 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone is [2H]c1nc(N(C)[C@@H]2[C@H](C)C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([2H])[2H])c2cc[nH]c2n1.
What is the InChIKey of 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone?
The InChIKey is YYMGYZDHOQYMFO-PVPSGESFSA-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/i5D2,7D2,9D2,10D.
What are the key properties of 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone?
1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone has a molecular weight of 319.42 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 89004127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).