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

C24H28N6O2 — CID 4894605

IUPAC8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H28N6O2/c1-3-28-11-13-29(14-12-28)16-20-25-22-21(23(31)26-24(32)27(22)2)30(20)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10H,3,11-16H2,1-2H3,(H,26,31,32)
InChIKeyVLQPACYPPJUNQK-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.76
Rot. Bonds5

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

8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 4894605) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID4894605
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H28N6O2/c1-3-28-11-13-29(14-12-28)16-20-25-22-21(23(31)26-24(32)27(22)2)30(20)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10H,3,11-16H2,1-2H3,(H,26,31,32)
InChIKeyVLQPACYPPJUNQK-UHFFFAOYSA-N
XLogP1.76
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
3-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 7137174
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 66491584
3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855788
7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
CID 4901472
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4113164
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067

Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 4894605) is 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is VLQPACYPPJUNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-3-28-11-13-29(14-12-28)16-20-25-22-21(23(31)26-24(32)27(22)2)30(20)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10H,3,11-16H2,1-2H3,(H,26,31,32).
What are the key properties of 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 432.53 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 4894605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).