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

C55H51F6N15O7 — CID 139477618

IUPAC[3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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(CCCN5CN(CC)c6nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n(COC(=O)c7ccncc7)c6C5=O)cc(C(F)(F)F)c4)c3)n2COC(=O)c2ncccn2)n(CC)c1=O
InChIInChI=1S/C55H51F6N15O7/c1-4-19-74-50(78)43-48(73(6-3)53(74)81)68-46(76(43)33-83-52(80)44-63-15-9-16-64-44)39-26-66-72(30-39)28-36-21-34(22-41(24-36)55(59,60)61)11-8-20-70-31-69(5-2)47-42(49(70)77)75(32-82-51(79)37-13-17-62-18-14-37)45(67-47)38-25-65-71(29-38)27-35-10-7-12-40(23-35)54(56,57)58/h7,9-10,12-18,21-26,29-30H,4-6,8,11,19-20,27-28,31-33H2,1-3H3
InChIKeyJSSQJAVHPIAWCF-UHFFFAOYSA-N
MW1148.10 g/mol
LogP7.53
Rot. Bonds20

About [3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate (PubChem CID 139477618) has the molecular formula C55H51F6N15O7 and a molecular weight of 1148.10 g/mol. Its IUPAC name is [3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate
PubChem CID139477618
Molecular FormulaC55H51F6N15O7
Molecular Weight1148.10 g/mol
Exact Mass1147.40
IUPAC Name[3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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(CCCN5CN(CC)c6nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n(COC(=O)c7ccncc7)c6C5=O)cc(C(F)(F)F)c4)c3)n2COC(=O)c2ncccn2)n(CC)c1=O
InChIInChI=1S/C55H51F6N15O7/c1-4-19-74-50(78)43-48(73(6-3)53(74)81)68-46(76(43)33-83-52(80)44-63-15-9-16-64-44)39-26-66-72(30-39)28-36-21-34(22-41(24-36)55(59,60)61)11-8-20-70-31-69(5-2)47-42(49(70)77)75(32-82-51(79)37-13-17-62-18-14-37)45(67-47)38-25-65-71(29-38)27-35-10-7-12-40(23-35)54(56,57)58/h7,9-10,12-18,21-26,29-30H,4-6,8,11,19-20,27-28,31-33H2,1-3H3
InChIKeyJSSQJAVHPIAWCF-UHFFFAOYSA-N
XLogP7.53
TPSA230.10 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.10
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze [3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2,6-dioxo-1-propylpurin-7-yl]methyl pyrimidine-2-carboxylate (CID 139477618) is [3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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(CCCN5CN(CC)c6nc(-c7cnn(Cc8cccc(C(F)(F)F)c8)c7)n(COC(=O)c7ccncc7)c6C5=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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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 JSSQJAVHPIAWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51F6N15O7/c1-4-19-74-50(78)43-48(73(6-3)53(74)81)68-46(76(43)33-83-52(80)44-63-15-9-16-64-44)39-26-66-72(30-39)28-36-21-34(22-41(24-36)55(59,60)61)11-8-20-70-31-69(5-2)47-42(49(70)77)75(32-82-51(79)37-13-17-62-18-14-37)45(67-47)38-25-65-71(29-38)27-35-10-7-12-40(23-35)54(56,57)58/h7,9-10,12-18,21-26,29-30H,4-6,8,11,19-20,27-28,31-33H2,1-3H3.
What are the key properties of [3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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 1148.10 g/mol, XLogP of 7.53, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-8-[1-[[3-[3-[3-ethyl-6-oxo-7-(pyridine-4-carbonyloxymethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-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 139477618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).