About 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate
1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate (PubChem CID 139477390) has the molecular formula C30H37F3N6O4
and a molecular weight of 602.66 g/mol. Its IUPAC name is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate.
Molecular Properties
| Compound Name | 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate |
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| PubChem CID | 139477390 |
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| Molecular Formula | C30H37F3N6O4 |
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| Molecular Weight | 602.66 g/mol |
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| Exact Mass | 602.28 |
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| IUPAC Name | 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate |
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| SMILES | CCCCCC(=O)OC(CC)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC |
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| InChI | InChI=1S/C30H37F3N6O4/c1-5-9-10-14-24(40)43-23(7-3)39-25-27(37(8-4)29(42)38(15-6-2)28(25)41)35-26(39)21-17-34-36(19-21)18-20-12-11-13-22(16-20)30(31,32)33/h11-13,16-17,19,23H,5-10,14-15,18H2,1-4H3 |
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| InChIKey | VJQDNTQBCYGHNY-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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| TPSA | 105.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.66 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate?
The IUPAC name of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate (CID 139477390) is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate.
What is the SMILES notation for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate?
The canonical SMILES for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate is CCCCCC(=O)OC(CC)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.
What is the InChIKey of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate?
The InChIKey is VJQDNTQBCYGHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O4/c1-5-9-10-14-24(40)43-23(7-3)39-25-27(37(8-4)29(42)38(15-6-2)28(25)41)35-26(39)21-17-34-36(19-21)18-20-12-11-13-22(16-20)30(31,32)33/h11-13,16-17,19,23H,5-10,14-15,18H2,1-4H3.
What are the key properties of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate?
1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate has a molecular weight of 602.66 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl hexanoate is sourced from PubChem (CID 139477390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).