About 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one (PubChem CID 177381401) has the molecular formula C24H29N9O3S
and a molecular weight of 523.62 g/mol. Its IUPAC name is 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one.
Molecular Properties
| Compound Name | 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one |
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| PubChem CID | 177381401 |
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| Molecular Formula | C24H29N9O3S |
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| Molecular Weight | 523.62 g/mol |
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| Exact Mass | 523.21 |
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| IUPAC Name | 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one |
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| SMILES | Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C3CC3)CC1)c(=O)n2C |
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| InChI | InChI=1S/C24H29N9O3S/c1-15-10-19(16-11-27-30(2)14-16)25-12-20(15)28-23-26-13-21-22(29-23)33(24(34)31(21)3)17-6-8-32(9-7-17)37(35,36)18-4-5-18/h10-14,17-18H,4-9H2,1-3H3,(H,26,28,29) |
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| InChIKey | BGCCKXUDTKXYOE-UHFFFAOYSA-N |
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| XLogP | 2.11 |
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| TPSA | 132.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.62 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The IUPAC name of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one (CID 177381401) is 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one.
What is the SMILES notation for 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The canonical SMILES for 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one is Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C3CC3)CC1)c(=O)n2C.
What is the InChIKey of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The InChIKey is BGCCKXUDTKXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3S/c1-15-10-19(16-11-27-30(2)14-16)25-12-20(15)28-23-26-13-21-22(29-23)33(24(34)31(21)3)17-6-8-32(9-7-17)37(35,36)18-4-5-18/h10-14,17-18H,4-9H2,1-3H3,(H,26,28,29).
What are the key properties of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one has a molecular weight of 523.62 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one is sourced from PubChem (CID 177381401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).