[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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate

C57H63F6N13O9 — CID 139476426

IUPAC[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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate
SMILESCCCn1c(=O)c2c(nc(-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)n2COC(=O)C2CCN(C)CC2)n(CC)c1=O
InChIInChI=1S/C57H63F6N13O9/c1-5-17-73-50(77)44-48(71(6-2)54(73)81)66-47(75(44)33-84-52(79)38-13-19-68(4)20-14-38)41-28-65-70(32-41)30-37-23-35(24-43(26-37)57(61,62)63)11-9-18-74-51(78)45-49(72(7-3)55(74)82)67-46(76(45)34-85-53(80)39-15-21-83-22-16-39)40-27-64-69(31-40)29-36-10-8-12-42(25-36)56(58,59)60/h8,10,12,23-28,31-32,38-39H,5-7,9,11,13-22,29-30,33-34H2,1-4H3
InChIKeyXQPGYURYJORSCZ-UHFFFAOYSA-N
MW1188.20 g/mol
LogP6.75
Rot. Bonds20

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]-2,6-dioxo-1-propylpurin-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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate (PubChem CID 139476426) has the molecular formula C57H63F6N13O9 and a molecular weight of 1188.20 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]-2,6-dioxo-1-propylpurin-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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate
PubChem CID139476426
Molecular FormulaC57H63F6N13O9
Molecular Weight1188.20 g/mol
Exact Mass1187.48
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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate
SMILESCCCn1c(=O)c2c(nc(-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)n2COC(=O)C2CCN(C)CC2)n(CC)c1=O
InChIInChI=1S/C57H63F6N13O9/c1-5-17-73-50(77)44-48(71(6-2)54(73)81)66-47(75(44)33-84-52(79)38-13-19-68(4)20-14-38)41-28-65-70(32-41)30-37-23-35(24-43(26-37)57(61,62)63)11-9-18-74-51(78)45-49(72(7-3)55(74)82)67-46(76(45)34-85-53(80)39-15-21-83-22-16-39)40-27-64-69(31-40)29-36-10-8-12-42(25-36)56(58,59)60/h8,10,12,23-28,31-32,38-39H,5-7,9,11,13-22,29-30,33-34H2,1-4H3
InChIKeyXQPGYURYJORSCZ-UHFFFAOYSA-N
XLogP6.75
TPSA224.35 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.20
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze [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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate with MolForge

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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]-2,6-dioxo-1-propylpurin-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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate (CID 139476426) 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]-2,6-dioxo-1-propylpurin-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]-2,6-dioxo-1-propylpurin-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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate is CCCn1c(=O)c2c(nc(-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)n2COC(=O)C2CCN(C)CC2)n(CC)c1=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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate?
The InChIKey is XQPGYURYJORSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63F6N13O9/c1-5-17-73-50(77)44-48(71(6-2)54(73)81)66-47(75(44)33-84-52(79)38-13-19-68(4)20-14-38)41-28-65-70(32-41)30-37-23-35(24-43(26-37)57(61,62)63)11-9-18-74-51(78)45-49(72(7-3)55(74)82)67-46(76(45)34-85-53(80)39-15-21-83-22-16-39)40-27-64-69(31-40)29-36-10-8-12-42(25-36)56(58,59)60/h8,10,12,23-28,31-32,38-39H,5-7,9,11,13-22,29-30,33-34H2,1-4H3.
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]-2,6-dioxo-1-propylpurin-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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate has a molecular weight of 1188.20 g/mol, XLogP of 6.75, 20 rotatable bonds, 0 hydrogen bond donors, and 22 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]-2,6-dioxo-1-propylpurin-7-yl]methyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 139476426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).