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

C22H30N6O2 — CID 112801949

IUPAC3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C)CC1c1ccccc1)n2C
InChIInChI=1S/C22H30N6O2/c1-4-5-11-28-20-19(21(29)24-22(28)30)26(3)18(23-20)15-27-13-12-25(2)14-17(27)16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3,(H,24,29,30)
InChIKeyMOFLVEUWZBUIFT-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.71
Rot. Bonds6

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

3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 112801949) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID112801949
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C)CC1c1ccccc1)n2C
InChIInChI=1S/C22H30N6O2/c1-4-5-11-28-20-19(21(29)24-22(28)30)26(3)18(23-20)15-27-13-12-25(2)14-17(27)16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3,(H,24,29,30)
InChIKeyMOFLVEUWZBUIFT-UHFFFAOYSA-N
XLogP1.71
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
CID 95789342
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione
CID 31456076
3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 47010944
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
CID 124918212
8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
CID 124905387
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione (CID 112801949) is 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C)CC1c1ccccc1)n2C.
What is the InChIKey of 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The InChIKey is MOFLVEUWZBUIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-4-5-11-28-20-19(21(29)24-22(28)30)26(3)18(23-20)15-27-13-12-25(2)14-17(27)16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3,(H,24,29,30).
What are the key properties of 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 112801949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).