About [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid
[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 174617578) has the molecular formula C25H33N9O4S
and a molecular weight of 555.67 g/mol. Its IUPAC name is [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid.
Molecular Properties
| Compound Name | [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid |
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| PubChem CID | 174617578 |
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| Molecular Formula | C25H33N9O4S |
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| Molecular Weight | 555.67 g/mol |
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| Exact Mass | 555.24 |
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| IUPAC Name | [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid |
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| SMILES | COCCn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21 |
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| InChI | InChI=1S/C25H33N9O4S/c1-37-12-11-34-21(16-31-5-7-32(8-6-31)17-39(35)36)27-22-24(33-9-13-38-14-10-33)28-23(29-25(22)34)18-3-2-4-20-19(18)15-26-30-20/h2-4,15H,5-14,16-17H2,1H3,(H,26,30)(H,35,36) |
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| InChIKey | VNZZVTAVIFFNEB-UHFFFAOYSA-N |
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| XLogP | 1.15 |
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| TPSA | 137.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.67 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid (CID 174617578) is [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid is COCCn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21.
What is the InChIKey of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The InChIKey is VNZZVTAVIFFNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4S/c1-37-12-11-34-21(16-31-5-7-32(8-6-31)17-39(35)36)27-22-24(33-9-13-38-14-10-33)28-23(29-25(22)34)18-3-2-4-20-19(18)15-26-30-20/h2-4,15H,5-14,16-17H2,1H3,(H,26,30)(H,35,36).
What are the key properties of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 555.67 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174617578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).