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

C25H30N6O3 — CID 663141

IUPAC8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C25H30N6O3/c1-27-23-22(24(33)28(2)25(27)34)31(16-19-8-5-7-18-6-3-4-9-20(18)19)21(26-23)17-30-12-10-29(11-13-30)14-15-32/h3-9,32H,10-17H2,1-2H3
InChIKeyMLJLBAWSOLFFDJ-UHFFFAOYSA-N
MW462.55 g/mol
LogP0.75
Rot. Bonds6

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

8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 663141) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID663141
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C25H30N6O3/c1-27-23-22(24(33)28(2)25(27)34)31(16-19-8-5-7-18-6-3-4-9-20(18)19)21(26-23)17-30-12-10-29(11-13-30)14-15-32/h3-9,32H,10-17H2,1-2H3
InChIKeyMLJLBAWSOLFFDJ-UHFFFAOYSA-N
XLogP0.75
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 663141) is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is MLJLBAWSOLFFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-27-23-22(24(33)28(2)25(27)34)31(16-19-8-5-7-18-6-3-4-9-20(18)19)21(26-23)17-30-12-10-29(11-13-30)14-15-32/h3-9,32H,10-17H2,1-2H3.
What are the key properties of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 462.55 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 663141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).