[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate

C₈₂H₈₀F₉N₂₃O₁₂ — CID 162110509

About [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate (PubChem CID 162110509) has the molecular formula C₈₂H₈₀F₉N₂₃O₁₂ and a molecular weight of 1750.67 g/mol. Its IUPAC name is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate
• PubChem CID: 162110509
• Molecular Formula: C₈₂H₈₀F₉N₂₃O₁₂
• Molecular Weight: 1750.67 g/mol
• Exact Mass: 1749.62
• IUPAC Name: [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccncc2)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cn(C)cn2)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2nccn2C)n(CC)c1=O
• InChI: InChI=1S/C28H26F3N7O4.2C27H27F3N8O4/c1-3-12-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-10-32-11-9-19)20-14-33-35(16-20)15-18-6-5-7-21(13-18)28(29,30)31;1-4-10-37-24(39)20-22(36(5-2)26(37)41)33-21(38(20)16-42-25(40)23-31-9-11-34(23)3)18-13-32-35(15-18)14-17-7-6-8-19(12-17)27(28,29)30;1-4-9-37-24(39)21-23(36(5-2)26(37)41)33-22(38(21)16-42-25(40)20-14-34(3)15-31-20)18-11-32-35(13-18)12-17-7-6-8-19(10-17)27(28,29)30/h5-11,13-14,16H,3-4,12,15,17H2,1-2H3;6-9,11-13,15H,4-5,10,14,16H2,1-3H3;6-8,10-11,13-15H,4-5,9,12,16H2,1-3H3
• InChIKey: ZGBYVQAFVJNBFG-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 366.35 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.67
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?

The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate (CID 162110509) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate.

What is the SMILES notation for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?

The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccncc2)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cn(C)cn2)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2nccn2C)n(CC)c1=O.

What is the InChIKey of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?

The InChIKey is ZGBYVQAFVJNBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4.2C27H27F3N8O4/c1-3-12-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-10-32-11-9-19)20-14-33-35(16-20)15-18-6-5-7-21(13-18)28(29,30)31;1-4-10-37-24(39)20-22(36(5-2)26(37)41)33-21(38(20)16-42-25(40)23-31-9-11-34(23)3)18-13-32-35(15-18)14-17-7-6-8-19(12-17)27(28,29)30;1-4-9-37-24(39)21-23(36(5-2)26(37)41)33-22(38(21)16-42-25(40)20-14-34(3)15-31-20)18-11-32-35(13-18)12-17-7-6-8-19(10-17)27(28,29)30/h5-11,13-14,16H,3-4,12,15,17H2,1-2H3;6-9,11-13,15H,4-5,10,14,16H2,1-3H3;6-8,10-11,13-15H,4-5,9,12,16H2,1-3H3.

What are the key properties of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate?

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate has a molecular weight of 1750.67 g/mol, XLogP of 10.47, 27 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 162110509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162110509 — identifiers, structure, computed properties (public domain)

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