About 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 150333961) has the molecular formula C20H21N7O3S
and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide |
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| PubChem CID | 150333961 |
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| Molecular Formula | C20H21N7O3S |
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| Molecular Weight | 442.52 g/mol |
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| Exact Mass | 442.16 |
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| IUPAC Name | 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide |
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| SMILES | [2H]C([2H])([2H])NC(=O)c1cnc(Nc2cc(C3CC3)ncn2)cc1Nc1ncccc1S(C)(=O)=O |
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| InChI | InChI=1S/C20H21N7O3S/c1-21-20(28)13-10-23-17(27-18-8-14(12-5-6-12)24-11-25-18)9-15(13)26-19-16(31(2,29)30)4-3-7-22-19/h3-4,7-12H,5-6H2,1-2H3,(H,21,28)(H2,22,23,24,25,26,27)/i1D3 |
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| InChIKey | GQGSCQBVCKAHRM-FIBGUPNXSA-N |
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| XLogP | 2.39 |
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| TPSA | 138.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 442.52 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 150333961) is 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(Nc2cc(C3CC3)ncn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is GQGSCQBVCKAHRM-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-21-20(28)13-10-23-17(27-18-8-14(12-5-6-12)24-11-25-18)9-15(13)26-19-16(31(2,29)30)4-3-7-22-19/h3-4,7-12H,5-6H2,1-2H3,(H,21,28)(H2,22,23,24,25,26,27)/i1D3.
What are the key properties of 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 150333961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).