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

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 Name2,2-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 CID157213450
Molecular FormulaC97H122N36O6
Molecular Weight1935.58 g/mol
Exact Mass1934.33
IUPAC Name2,2-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
XLogP9.61
TPSA416.88 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001935.58
LogP ≤ 59.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 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 with MolForge

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Related Compounds

US11420966, Example 50
CID 155254051
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
CID 142463200
3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155258829
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 157112624
N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclobutane-1-carboxamide;(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 157138545
(2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[5-fluoro-2-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-pyridin-3-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-(5-fluoro-2-pyridin-3-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 157153587
(2R,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 157154839
(2R)-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 157155035
(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 157156534
(2S,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 157184297
1-[(2R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-ethylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-ethylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-ethylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-ethylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one
CID 157185417

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).