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

C22H24N6O2 — CID 654166

IUPAC3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H24N6O2/c1-25-10-12-27(13-11-25)21-23-19-18(20(29)24-22(30)26(19)2)28(21)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,10-14H2,1-2H3,(H,24,29,30)
InChIKeyWYFZOUATTKSAMC-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.38
Rot. Bonds3

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

3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 654166) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID654166
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H24N6O2/c1-25-10-12-27(13-11-25)21-23-19-18(20(29)24-22(30)26(19)2)28(21)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,10-14H2,1-2H3,(H,24,29,30)
InChIKeyWYFZOUATTKSAMC-UHFFFAOYSA-N
XLogP1.38
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 654166) is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is WYFZOUATTKSAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-25-10-12-27(13-11-25)21-23-19-18(20(29)24-22(30)26(19)2)28(21)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,10-14H2,1-2H3,(H,24,29,30).
What are the key properties of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 654166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).