About ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine
ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine (PubChem CID 145343942) has the molecular formula C26H30N6OS
and a molecular weight of 474.63 g/mol. Its IUPAC name is ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine |
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| PubChem CID | 145343942 |
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| Molecular Formula | C26H30N6OS |
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| Molecular Weight | 474.63 g/mol |
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| Exact Mass | 474.22 |
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| IUPAC Name | ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine |
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| SMILES | CC.Cn1nccc1Nc1nccc(-c2ccc3c(c2)CCN3SOCCc2ccccc2)n1 |
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| InChI | InChI=1S/C24H24N6OS.C2H6/c1-29-23(10-14-26-29)28-24-25-13-9-21(27-24)19-7-8-22-20(17-19)11-15-30(22)32-31-16-12-18-5-3-2-4-6-18;1-2/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,25,27,28);1-2H3 |
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| InChIKey | XDHJZCGNNNRQCZ-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 68.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.63 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine?
The IUPAC name of ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine (CID 145343942) is ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine?
The canonical SMILES for ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine is CC.Cn1nccc1Nc1nccc(-c2ccc3c(c2)CCN3SOCCc2ccccc2)n1.
What is the InChIKey of ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine?
The InChIKey is XDHJZCGNNNRQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS.C2H6/c1-29-23(10-14-26-29)28-24-25-13-9-21(27-24)19-7-8-22-20(17-19)11-15-30(22)32-31-16-12-18-5-3-2-4-6-18;1-2/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,25,27,28);1-2H3.
What are the key properties of ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine?
ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine has a molecular weight of 474.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-methylpyrazol-3-yl)-4-[1-(2-phenylethoxysulfanyl)-2,3-dihydroindol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 145343942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).