About bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate
bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate (PubChem CID 135564530) has the molecular formula C34H40N10O3S2
and a molecular weight of 700.90 g/mol. Its IUPAC name is bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate.
Molecular Properties
| Compound Name | bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate |
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| PubChem CID | 135564530 |
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| Molecular Formula | C34H40N10O3S2 |
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| Molecular Weight | 700.90 g/mol |
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| Exact Mass | 700.27 |
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| IUPAC Name | bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate |
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| SMILES | Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1.Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1.O |
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| InChI | InChI=1S/2C17H19N5OS.H2O/c2*1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10;/h2*7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23);1H2/t2*13-;/m00./s1 |
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| InChIKey | ZEVOHYVKGUGTDT-DHHADUQMSA-N |
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| XLogP | 4.86 |
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| TPSA | 186.84 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 700.90 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate?
The IUPAC name of bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate (CID 135564530) is bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate.
What is the SMILES notation for bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate?
The canonical SMILES for bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate is Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1.Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1.O.
What is the InChIKey of bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate?
The InChIKey is ZEVOHYVKGUGTDT-DHHADUQMSA-N. The full InChI is InChI=1S/2C17H19N5OS.H2O/c2*1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10;/h2*7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23);1H2/t2*13-;/m00./s1.
What are the key properties of bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate?
bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate has a molecular weight of 700.90 g/mol, XLogP of 4.86, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one);hydrate is sourced from PubChem (CID 135564530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).