[3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate

C55H49F6N15O8 — CID 139476427

IUPAC[3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cc(CCCn5c(=O)c6c(nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n6COC(=O)c6ccncc6)n(CC)c5=O)cc(C(F)(F)F)c4)c3)n2COC(=O)c2ncccn2)n(CC)c1=O
InChIInChI=1S/C55H49F6N15O8/c1-4-19-73-48(77)41-46(71(5-2)52(73)81)68-45(76(41)32-84-51(80)43-63-15-9-16-64-43)38-26-66-70(30-38)28-35-21-33(22-40(24-35)55(59,60)61)11-8-20-74-49(78)42-47(72(6-3)53(74)82)67-44(75(42)31-83-50(79)36-13-17-62-18-14-36)37-25-65-69(29-37)27-34-10-7-12-39(23-34)54(56,57)58/h7,9-10,12-18,21-26,29-30H,4-6,8,11,19-20,27-28,31-32H2,1-3H3
InChIKeyJBKLSYXGVXQJAY-UHFFFAOYSA-N
MW1162.08 g/mol
LogP6.79
Rot. Bonds20

About [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate

[3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate (PubChem CID 139476427) has the molecular formula C55H49F6N15O8 and a molecular weight of 1162.08 g/mol. Its IUPAC name is [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate
PubChem CID139476427
Molecular FormulaC55H49F6N15O8
Molecular Weight1162.08 g/mol
Exact Mass1161.38
IUPAC Name[3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cc(CCCn5c(=O)c6c(nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n6COC(=O)c6ccncc6)n(CC)c5=O)cc(C(F)(F)F)c4)c3)n2COC(=O)c2ncccn2)n(CC)c1=O
InChIInChI=1S/C55H49F6N15O8/c1-4-19-73-48(77)41-46(71(5-2)52(73)81)68-45(76(41)32-84-51(80)43-63-15-9-16-64-43)38-26-66-70(30-38)28-35-21-33(22-40(24-35)55(59,60)61)11-8-20-74-49(78)42-47(72(6-3)53(74)82)67-44(75(42)31-83-50(79)36-13-17-62-18-14-36)37-25-65-69(29-37)27-34-10-7-12-39(23-34)54(56,57)58/h7,9-10,12-18,21-26,29-30H,4-6,8,11,19-20,27-28,31-32H2,1-3H3
InChIKeyJBKLSYXGVXQJAY-UHFFFAOYSA-N
XLogP6.79
TPSA250.55 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.08
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate?
The IUPAC name of [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate (CID 139476427) is [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate.
What is the SMILES notation for [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate?
The canonical SMILES for [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cc(CCCn5c(=O)c6c(nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n6COC(=O)c6ccncc6)n(CC)c5=O)cc(C(F)(F)F)c4)c3)n2COC(=O)c2ncccn2)n(CC)c1=O.
What is the InChIKey of [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate?
The InChIKey is JBKLSYXGVXQJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49F6N15O8/c1-4-19-73-48(77)41-46(71(5-2)52(73)81)68-45(76(41)32-84-51(80)43-63-15-9-16-64-43)38-26-66-70(30-38)28-35-21-33(22-40(24-35)55(59,60)61)11-8-20-74-49(78)42-47(72(6-3)53(74)82)67-44(75(42)31-83-50(79)36-13-17-62-18-14-36)37-25-65-69(29-37)27-34-10-7-12-39(23-34)54(56,57)58/h7,9-10,12-18,21-26,29-30H,4-6,8,11,19-20,27-28,31-32H2,1-3H3.
What are the key properties of [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate?
[3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate has a molecular weight of 1162.08 g/mol, XLogP of 6.79, 20 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-8-[1-[[3-[3-[3-ethyl-2,6-dioxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate is sourced from PubChem (CID 139476427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).