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

C102H132N36O6 — CID 159331880

IUPAC1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
SMILES[2H]c1c(C)[nH]c2ncnc(N(C([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C)[C@H]3CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C)[C@H]3CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])C([2H])([2H])[2H])c12
InChIInChI=1S/6C17H22N6O/c6*1-11-5-6-23(15(24)8-18-3)9-14(11)22(4)17-13-7-12(2)21-16(13)19-10-20-17/h6*7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21)/t6*11-,14+/m111111/s1/i1D3,4D3,7D,11D,14D;1D3,4D3,7D,14D;1D3,4D3,7D,11D;1D3,7D,11D;1D3,4D3,7D;1D3,7D
InChIKeyLFBFJVVQKZSOFJ-QTRONANASA-N
MW1999.67 g/mol
LogP11.15
Rot. Bonds28

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

1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (PubChem CID 159331880) has the molecular formula C102H132N36O6 and a molecular weight of 1999.67 g/mol. Its IUPAC name is 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
PubChem CID159331880
Molecular FormulaC102H132N36O6
Molecular Weight1999.67 g/mol
Exact Mass1998.37
IUPAC Name1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
SMILES[2H]c1c(C)[nH]c2ncnc(N(C([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C)[C@H]3CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C)[C@H]3CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])C([2H])([2H])[2H])c12
InChIInChI=1S/6C17H22N6O/c6*1-11-5-6-23(15(24)8-18-3)9-14(11)22(4)17-13-7-12(2)21-16(13)19-10-20-17/h6*7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21)/t6*11-,14+/m111111/s1/i1D3,4D3,7D,11D,14D;1D3,4D3,7D,14D;1D3,4D3,7D,11D;1D3,7D,11D;1D3,4D3,7D;1D3,7D
InChIKeyLFBFJVVQKZSOFJ-QTRONANASA-N
XLogP11.15
TPSA416.88 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001999.67
LogP ≤ 511.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 159238650
2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 159331861
2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(3R,4R)-3-[(2,5-dideuterio-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-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 159331874
2,2-dideuterio-1-[(3R,4R)-4-deuterio-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-[(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-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 159238647
2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 158376759
1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 159238632
2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2,5-dideuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 159238684
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-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 159238668
2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 159238597
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-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;2,2-dideuterio-2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]ethanone;2,2-dideuterio-2-isocyano-1-[(4R,5R)-2,2,3,3,4,5,6,6-octadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
CID 159238611

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
The IUPAC name of 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone (CID 159331880) is 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone.
What is the SMILES notation for 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
The canonical SMILES for 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is [2H]c1c(C)[nH]c2ncnc(N(C([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C([2H])([2H])[2H])[C@@]3([2H])CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C)[C@H]3CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N(C)[C@H]3CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C[N+]#[C-])CC[C@@]3([2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c12.[2H]c1c(C)[nH]c2ncnc(N([C@H]3CN(C(=O)C[N+]#[C-])CC[C@H]3C([2H])([2H])[2H])C([2H])([2H])[2H])c12.
What is the InChIKey of 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
The InChIKey is LFBFJVVQKZSOFJ-QTRONANASA-N. The full InChI is InChI=1S/6C17H22N6O/c6*1-11-5-6-23(15(24)8-18-3)9-14(11)22(4)17-13-7-12(2)21-16(13)19-10-20-17/h6*7,10-11,14H,5-6,8-9H2,1-2,4H3,(H,19,20,21)/t6*11-,14+/m111111/s1/i1D3,4D3,7D,11D,14D;1D3,4D3,7D,14D;1D3,4D3,7D,11D;1D3,7D,11D;1D3,4D3,7D;1D3,7D.
What are the key properties of 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone?
1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone has a molecular weight of 1999.67 g/mol, XLogP of 11.15, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-4-deuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone;1-[(3R,4R)-3,4-dideuterio-3-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 159331880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).