About 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol
2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol (PubChem CID 175886516) has the molecular formula C20H29FN8O4
and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol.
Molecular Properties
| Compound Name | 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol |
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| PubChem CID | 175886516 |
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| Molecular Formula | C20H29FN8O4 |
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| Molecular Weight | 464.50 g/mol |
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| Exact Mass | 464.23 |
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| IUPAC Name | 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol |
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| SMILES | COc1nn(CCOCCOCCO)cc1Nc1nc(N2CC[C@@H](F)C2)nc2c1ncn2C |
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| InChI | InChI=1S/C20H29FN8O4/c1-27-13-22-16-17(24-20(25-18(16)27)28-4-3-14(21)11-28)23-15-12-29(26-19(15)31-2)5-7-32-9-10-33-8-6-30/h12-14,30H,3-11H2,1-2H3,(H,23,24,25)/t14-/m1/s1 |
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| InChIKey | AICMJGMRUREYLO-CQSZACIVSA-N |
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| XLogP | 0.89 |
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| TPSA | 124.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.50 |
| LogP ≤ 5 | 0.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol (CID 175886516) is 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol is COc1nn(CCOCCOCCO)cc1Nc1nc(N2CC[C@@H](F)C2)nc2c1ncn2C.
What is the InChIKey of 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol?
The InChIKey is AICMJGMRUREYLO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29FN8O4/c1-27-13-22-16-17(24-20(25-18(16)27)28-4-3-14(21)11-28)23-15-12-29(26-19(15)31-2)5-7-32-9-10-33-8-6-30/h12-14,30H,3-11H2,1-2H3,(H,23,24,25)/t14-/m1/s1.
What are the key properties of 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol?
2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol has a molecular weight of 464.50 g/mol, XLogP of 0.89, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 175886516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).