[3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate

C57H65F6N13O8 — CID 139477619

About [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate

[3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate (PubChem CID 139477619) has the molecular formula C57H65F6N13O8 and a molecular weight of 1174.22 g/mol. Its IUPAC name is [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate
• PubChem CID: 139477619
• Molecular Formula: C57H65F6N13O8
• Molecular Weight: 1174.22 g/mol
• Exact Mass: 1173.50
• IUPAC Name: [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate
• SMILES: CCCN1CN(CC)c2nc(-c3cnn(Cc4cc(CCCn5c(=O)c6c(nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n6COC(=O)C6CCOCC6)n(CC)c5=O)cc(C(F)(F)F)c4)c3)n(COC(=O)C3CCN(C)CC3)c2C1=O
• InChI: InChI=1S/C57H65F6N13O8/c1-5-17-70-33-69(6-2)49-45(51(70)77)75(34-83-53(79)39-13-19-68(4)20-14-39)47(66-49)41-27-65-72(32-41)30-38-23-36(24-44(26-38)57(61,62)63)11-9-18-74-52(78)46-50(73(7-3)55(74)81)67-48(76(46)35-84-54(80)40-15-21-82-22-16-40)42-28-64-71(31-42)29-37-10-8-12-43(25-37)56(58,59)60/h8,10,12,23-28,31-32,39-40H,5-7,9,11,13-22,29-30,33-35H2,1-4H3
• InChIKey: HXCHITLYWZAPSD-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 203.90 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.22
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate?

The IUPAC name of [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate (CID 139477619) is [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate.

What is the SMILES notation for [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate?

The canonical SMILES for [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate is CCCN1CN(CC)c2nc(-c3cnn(Cc4cc(CCCn5c(=O)c6c(nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n6COC(=O)C6CCOCC6)n(CC)c5=O)cc(C(F)(F)F)c4)c3)n(COC(=O)C3CCN(C)CC3)c2C1=O.

What is the InChIKey of [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate?

The InChIKey is HXCHITLYWZAPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65F6N13O8/c1-5-17-70-33-69(6-2)49-45(51(70)77)75(34-83-53(79)39-13-19-68(4)20-14-39)47(66-49)41-27-65-72(32-41)30-38-23-36(24-44(26-38)57(61,62)63)11-9-18-74-52(78)46-50(73(7-3)55(74)81)67-48(76(46)35-84-54(80)40-15-21-82-22-16-40)42-28-64-71(31-42)29-37-10-8-12-43(25-37)56(58,59)60/h8,10,12,23-28,31-32,39-40H,5-7,9,11,13-22,29-30,33-35H2,1-4H3.

What are the key properties of [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate?

[3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate has a molecular weight of 1174.22 g/mol, XLogP of 7.49, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethyl-8-[1-[[3-[3-[3-ethyl-7-(oxane-4-carbonyloxymethyl)-2,6-dioxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propyl-2H-purin-7-yl]methyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 139477619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).