About 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone (PubChem CID 24992241) has the molecular formula C25H29N7O4S2
and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone.
Molecular Properties
| Compound Name | 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone |
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| PubChem CID | 24992241 |
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| Molecular Formula | C25H29N7O4S2 |
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| Molecular Weight | 555.69 g/mol |
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| Exact Mass | 555.17 |
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| IUPAC Name | 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone |
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| SMILES | CS(=O)(=O)CC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 |
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| InChI | InChI=1S/C25H29N7O4S2/c1-38(34,35)16-22(33)31-7-5-30(6-8-31)15-17-13-21-23(37-17)25(32-9-11-36-12-10-32)28-24(27-21)18-3-2-4-20-19(18)14-26-29-20/h2-4,13-14H,5-12,15-16H2,1H3,(H,26,29) |
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| InChIKey | OAKLVDFBKJADQX-UHFFFAOYSA-N |
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| XLogP | 1.76 |
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| TPSA | 124.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.69 |
| LogP ≤ 5 | 1.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone (CID 24992241) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone?
The InChIKey is OAKLVDFBKJADQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S2/c1-38(34,35)16-22(33)31-7-5-30(6-8-31)15-17-13-21-23(37-17)25(32-9-11-36-12-10-32)28-24(27-21)18-3-2-4-20-19(18)14-26-29-20/h2-4,13-14H,5-12,15-16H2,1H3,(H,26,29).
What are the key properties of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone?
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone has a molecular weight of 555.69 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 24992241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).