3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

C25H32N8O3 — CID 55732462

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCc1ccc(-n3cncn3)cc1)n2CC(C)C
InChIInChI=1S/C25H32N8O3/c1-4-5-12-31-23-22(24(35)30-25(31)36)32(14-17(2)3)20(29-23)10-11-21(34)27-13-18-6-8-19(9-7-18)33-16-26-15-28-33/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,34)(H,30,35,36)
InChIKeyUHOAMPHNFIXKAJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.17
Rot. Bonds11

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (PubChem CID 55732462) has the molecular formula C25H32N8O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
PubChem CID55732462
Molecular FormulaC25H32N8O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCc1ccc(-n3cncn3)cc1)n2CC(C)C
InChIInChI=1S/C25H32N8O3/c1-4-5-12-31-23-22(24(35)30-25(31)36)32(14-17(2)3)20(29-23)10-11-21(34)27-13-18-6-8-19(9-7-18)33-16-26-15-28-33/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,34)(H,30,35,36)
InChIKeyUHOAMPHNFIXKAJ-UHFFFAOYSA-N
XLogP2.17
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
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-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
CID 41262267
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 34708940
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-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 55332994

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (CID 55732462) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCc1ccc(-n3cncn3)cc1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is UHOAMPHNFIXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3/c1-4-5-12-31-23-22(24(35)30-25(31)36)32(14-17(2)3)20(29-23)10-11-21(34)27-13-18-6-8-19(9-7-18)33-16-26-15-28-33/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,34)(H,30,35,36).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 492.58 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 55732462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).