3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione

C24H35N7O4 — CID 60525432

IUPAC3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCCC(c3nc(C)no3)C1)n2CC(C)C
InChIInChI=1S/C24H35N7O4/c1-5-6-12-30-21-20(22(33)27-24(30)34)31(13-15(2)3)18(26-21)9-10-19(32)29-11-7-8-17(14-29)23-25-16(4)28-35-23/h15,17H,5-14H2,1-4H3,(H,27,33,34)
InChIKeyOLMAUYATJUKJPS-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.37
Rot. Bonds9

About 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione

3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 60525432) has the molecular formula C24H35N7O4 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
PubChem CID60525432
Molecular FormulaC24H35N7O4
Molecular Weight485.59 g/mol
Exact Mass485.28
IUPAC Name3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCCC(c3nc(C)no3)C1)n2CC(C)C
InChIInChI=1S/C24H35N7O4/c1-5-6-12-30-21-20(22(33)27-24(30)34)31(13-15(2)3)18(26-21)9-10-19(32)29-11-7-8-17(14-29)23-25-16(4)28-35-23/h15,17H,5-14H2,1-4H3,(H,27,33,34)
InChIKeyOLMAUYATJUKJPS-UHFFFAOYSA-N
XLogP2.37
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 55654692
3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 43059045
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 112802766
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-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 35225540
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
CID 46598720
[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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 55332994
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione (CID 60525432) is 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCCC(c3nc(C)no3)C1)n2CC(C)C.
What is the InChIKey of 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is OLMAUYATJUKJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O4/c1-5-6-12-30-21-20(22(33)27-24(30)34)31(13-15(2)3)18(26-21)9-10-19(32)29-11-7-8-17(14-29)23-25-16(4)28-35-23/h15,17H,5-14H2,1-4H3,(H,27,33,34).
What are the key properties of 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 485.59 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 60525432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).