1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone

C97H122N36O6 — CID 157213442

IUPAC1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(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[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C)c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@]2([2H])[C@H](C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([2H])[2H])c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@]2([2H])[C@H](C)C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([2H])[2H])c2cc[nH]c2n1.[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])c2c([2H])c(C)[nH]c2n1.[2H]c1nc(N([C@H]2C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c2cc[nH]c2n1
InChIInChI=1S/C17H22N6O.5C16H20N6O/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;5*1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21);5*4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,14+;5*11-,13+/m111111/s1/i5D2,6D2,7D,9D2,10D;1D3,3D3,5D2,7D2,9D2,10D,11D,13D;3D3,5D2,7D2,9D2,10D,11D,13D;1D3,3D3,5D2,7D2,9D2,10D,13D;1D3,3D3,5D2,7D2,9D2,10D,11D;3D3,5D2,7D2,9D2,10D,13D
InChIKeyASDLUNRVEHQQAK-NDRONKNWSA-N
MW1962.74 g/mol
LogP9.61
Rot. Bonds26

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

1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone (PubChem CID 157213442) has the molecular formula C97H122N36O6 and a molecular weight of 1962.74 g/mol. Its IUPAC name is 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
PubChem CID157213442
Molecular FormulaC97H122N36O6
Molecular Weight1962.74 g/mol
Exact Mass1961.50
IUPAC Name1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(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[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C)c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@]2([2H])[C@H](C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([2H])[2H])c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@]2([2H])[C@H](C)C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([2H])[2H])c2cc[nH]c2n1.[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])c2c([2H])c(C)[nH]c2n1.[2H]c1nc(N([C@H]2C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c2cc[nH]c2n1
InChIInChI=1S/C17H22N6O.5C16H20N6O/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;5*1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21);5*4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,14+;5*11-,13+/m111111/s1/i5D2,6D2,7D,9D2,10D;1D3,3D3,5D2,7D2,9D2,10D,11D,13D;3D3,5D2,7D2,9D2,10D,11D,13D;1D3,3D3,5D2,7D2,9D2,10D,13D;1D3,3D3,5D2,7D2,9D2,10D,11D;3D3,5D2,7D2,9D2,10D,13D
InChIKeyASDLUNRVEHQQAK-NDRONKNWSA-N
XLogP9.61
TPSA416.88 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001962.74
LogP ≤ 59.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone (CID 157213442) is 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(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[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@@]2([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C)c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@]2([2H])[C@H](C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([2H])[2H])c2cc[nH]c2n1.[2H]c1nc(N(C([2H])([2H])[2H])[C@]2([2H])[C@H](C)C([2H])([2H])C([2H])([2H])N(C(=O)C[N+]#[C-])C2([2H])[2H])c2cc[nH]c2n1.[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])c2c([2H])c(C)[nH]c2n1.[2H]c1nc(N([C@H]2C([2H])([2H])N(C(=O)C[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c2cc[nH]c2n1.
What is the InChIKey of 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
The InChIKey is ASDLUNRVEHQQAK-NDRONKNWSA-N. The full InChI is InChI=1S/C17H22N6O.5C16H20N6O/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;5*1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21);5*4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,14+;5*11-,13+/m111111/s1/i5D2,6D2,7D,9D2,10D;1D3,3D3,5D2,7D2,9D2,10D,11D,13D;3D3,5D2,7D2,9D2,10D,11D,13D;1D3,3D3,5D2,7D2,9D2,10D,13D;1D3,3D3,5D2,7D2,9D2,10D,11D;3D3,5D2,7D2,9D2,10D,13D.
What are the key properties of 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone?
1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone has a molecular weight of 1962.74 g/mol, XLogP of 9.61, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone;2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 157213442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).