8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C25H28N6O3 — CID 66491584

IUPAC8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H28N6O3/c1-3-7-20(32)29-12-14-30(15-13-29)24-26-22-21(23(33)27-25(34)28(22)2)31(24)16-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11H,3,7,12-16H2,1-2H3,(H,27,33,34)
InChIKeyXECBFTNXCDYURH-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.07
Rot. Bonds5

About 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 66491584) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID66491584
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H28N6O3/c1-3-7-20(32)29-12-14-30(15-13-29)24-26-22-21(23(33)27-25(34)28(22)2)31(24)16-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11H,3,7,12-16H2,1-2H3,(H,27,33,34)
InChIKeyXECBFTNXCDYURH-UHFFFAOYSA-N
XLogP2.07
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 66491448
8-(4-benzoylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491687
3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485657
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4894605
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491438
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715
3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855788
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458

Frequently Asked Questions

What is the IUPAC name of 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 66491584) is 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1.
What is the InChIKey of 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is XECBFTNXCDYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-3-7-20(32)29-12-14-30(15-13-29)24-26-22-21(23(33)27-25(34)28(22)2)31(24)16-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11H,3,7,12-16H2,1-2H3,(H,27,33,34).
What are the key properties of 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 460.54 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 66491584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).