2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
C97H122N36O6 — CID 157213450
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
SMILES[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C([2H])([2H])[2H])[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C)[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@H](N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C)[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]3C)C([2H])([2H])[2H])c12
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/i4D3,7D,8D2;1D3,3D3,8D2,11D,13D;3D3,8D2,11D,13D;1D3,3D3,8D2,13D;1D3,3D3,8D2,11D;3D3,8D2,13D
InChIKeyASDLUNRVEHQQAK-WMILANGXSA-N
MW1935.58 g/mol
LogP9.61
Rot. Bonds27
About 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 157213450) has the molecular formula C97H122N36O6 and a molecular weight of 1935.58 g/mol. Its IUPAC name is 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.
Molecular Properties
| Compound Name | 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone |
|---|---|
| PubChem CID | 157213450 |
| Molecular Formula | C97H122N36O6 |
| Molecular Weight | 1935.58 g/mol |
| Exact Mass | 1934.33 |
| IUPAC Name | 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone |
| SMILES | [2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C([2H])([2H])[2H])[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C)[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@H](N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C)[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]3C)C([2H])([2H])[2H])c12 |
| InChI | 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/i4D3,7D,8D2;1D3,3D3,8D2,11D,13D;3D3,8D2,11D,13D;1D3,3D3,8D2,13D;1D3,3D3,8D2,11D;3D3,8D2,13D |
| InChIKey | ASDLUNRVEHQQAK-WMILANGXSA-N |
| XLogP | 9.61 |
| TPSA | 416.88 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1935.58 |
| LogP ≤ 5 | 9.61 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
The IUPAC name of 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 157213450) is 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.
What is the SMILES notation for 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
The canonical SMILES for 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is [2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C([2H])([2H])[2H])[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@H](C)[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@H](N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C([2H])([2H])[2H])[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]C([2H])([N+]#[C-])C(=O)N1CC[C@@]([2H])(C)[C@@]([2H])(N(c2ncnc3[nH]ccc23)C([2H])([2H])[2H])C1.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C([2H])([2H])[N+]#[C-])CC[C@H]3C)C([2H])([2H])[2H])c12.
What is the InChIKey of 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
The InChIKey is ASDLUNRVEHQQAK-WMILANGXSA-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/i4D3,7D,8D2;1D3,3D3,8D2,11D,13D;3D3,8D2,11D,13D;1D3,3D3,8D2,13D;1D3,3D3,8D2,11D;3D3,8D2,13D.
What are the key properties of 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 1935.58 g/mol, XLogP of 9.61, 27 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 157213450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157213450 — identifiers, structure, computed properties (public domain)
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