3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

C20H22N6O3S — CID 164832218

IUPAC3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C20H22N6O3S/c1-5-16(27)14-11-22-18(26-19-9-12(2)23-13(3)24-19)10-15(14)25-20-17(30(4,28)29)7-6-8-21-20/h6-11H,5H2,1-4H3,(H2,21,22,23,24,25,26)/i1D3
InChIKeyJUFGZEQPLQITJZ-FIBGUPNXSA-N
MW429.52 g/mol
LogP3.37
Rot. Bonds8

About 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 164832218) has the molecular formula C20H22N6O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID164832218
Molecular FormulaC20H22N6O3S
Molecular Weight429.52 g/mol
Exact Mass429.17
IUPAC Name3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C20H22N6O3S/c1-5-16(27)14-11-22-18(26-19-9-12(2)23-13(3)24-19)10-15(14)25-20-17(30(4,28)29)7-6-8-21-20/h6-11H,5H2,1-4H3,(H2,21,22,23,24,25,26)/i1D3
InChIKeyJUFGZEQPLQITJZ-FIBGUPNXSA-N
XLogP3.37
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(6-methylpyridazin-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 150460664
6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(2-methoxy-3-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 90153800
6-[[5-(methoxymethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 151920579
N-[4-[[3-(difluoromethylsulfonyl)-2-pyridinyl]amino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
CID 166130713
4-[(2-methoxy-3-pyridinyl)amino]-N-methyl-6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]pyridine-3-carboxamide
CID 90153827
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-(methanesulfonamido)-4-methylanilino]pyridine-3-carboxamide
CID 175304331
N-[[4-fluoro-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]-2,6-dimethylpyrimidin-4-amine
CID 175649458
N-[5-(3,3,3-trideuteriopropanoyl)-4-[[(5R)-5,6,10-trimethyl-5H-pyrido[3,2-c][1,7]naphthyridin-7-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 177044553
N-methyl-4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]pyridazine-3-carboxamide
CID 159503943
6-[(5-cyclopropylpyrazin-2-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 150986956
N-[5-(3,3,3-trideuteriopropanoyl)-4-[[(5R)-5,6,9-trimethyl-5H-pyrazino[2,3-c][1,7]naphthyridin-7-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 177044527
6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine
CID 172624221

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 164832218) is 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is [2H]C([2H])([2H])CC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is JUFGZEQPLQITJZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-5-16(27)14-11-22-18(26-19-9-12(2)23-13(3)24-19)10-15(14)25-20-17(30(4,28)29)7-6-8-21-20/h6-11H,5H2,1-4H3,(H2,21,22,23,24,25,26)/i1D3.
What are the key properties of 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 429.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 164832218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).