3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide

C23H30F3N5O4 — CID 55452774

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(Cc1ccco1)CC(F)(F)F)n2CC(C)C
InChIInChI=1S/C23H30F3N5O4/c1-4-5-10-30-20-19(21(33)28-22(30)34)31(12-15(2)3)17(27-20)8-9-18(32)29(14-23(24,25)26)13-16-7-6-11-35-16/h6-7,11,15H,4-5,8-10,12-14H2,1-3H3,(H,28,33,34)
InChIKeyORURXHHXVOHZOW-UHFFFAOYSA-N
MW497.52 g/mol
LogP3.46
Rot. Bonds11

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 55452774) has the molecular formula C23H30F3N5O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID55452774
Molecular FormulaC23H30F3N5O4
Molecular Weight497.52 g/mol
Exact Mass497.22
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(Cc1ccco1)CC(F)(F)F)n2CC(C)C
InChIInChI=1S/C23H30F3N5O4/c1-4-5-10-30-20-19(21(33)28-22(30)34)31(12-15(2)3)17(27-20)8-9-18(32)29(14-23(24,25)26)13-16-7-6-11-35-16/h6-7,11,15H,4-5,8-10,12-14H2,1-3H3,(H,28,33,34)
InChIKeyORURXHHXVOHZOW-UHFFFAOYSA-N
XLogP3.46
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
CID 46598720
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 55332994
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
CID 35824765
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
CID 30118347
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 35225540
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide (CID 55452774) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(Cc1ccco1)CC(F)(F)F)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is ORURXHHXVOHZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O4/c1-4-5-10-30-20-19(21(33)28-22(30)34)31(12-15(2)3)17(27-20)8-9-18(32)29(14-23(24,25)26)13-16-7-6-11-35-16/h6-7,11,15H,4-5,8-10,12-14H2,1-3H3,(H,28,33,34).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 497.52 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 55452774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).