3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione

C26H36N6O3 — CID 27671650

IUPAC3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCN(c3ccccc3)CC1)n2CC(C)C
InChIInChI=1S/C26H36N6O3/c1-4-5-13-31-24-23(25(34)28-26(31)35)32(18-19(2)3)21(27-24)11-12-22(33)30-16-14-29(15-17-30)20-9-7-6-8-10-20/h6-10,19H,4-5,11-18H2,1-3H3,(H,28,34,35)
InChIKeyUBDZLIBNACTLOB-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.62
Rot. Bonds9

About 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione

3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione (PubChem CID 27671650) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
PubChem CID27671650
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCN(c3ccccc3)CC1)n2CC(C)C
InChIInChI=1S/C26H36N6O3/c1-4-5-13-31-24-23(25(34)28-26(31)35)32(18-19(2)3)21(27-24)11-12-22(33)30-16-14-29(15-17-30)20-9-7-6-8-10-20/h6-10,19H,4-5,11-18H2,1-3H3,(H,28,34,35)
InChIKeyUBDZLIBNACTLOB-UHFFFAOYSA-N
XLogP2.62
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione with MolForge

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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
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-ethyl-N-phenylpropanamide
CID 43025464
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-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
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-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
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
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55732462
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-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione (CID 27671650) is 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCN(c3ccccc3)CC1)n2CC(C)C.
What is the InChIKey of 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione?
The InChIKey is UBDZLIBNACTLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-4-5-13-31-24-23(25(34)28-26(31)35)32(18-19(2)3)21(27-24)11-12-22(33)30-16-14-29(15-17-30)20-9-7-6-8-10-20/h6-10,19H,4-5,11-18H2,1-3H3,(H,28,34,35).
What are the key properties of 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione?
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione has a molecular weight of 480.61 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione is sourced from PubChem (CID 27671650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).