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

C26H30N6O2 — CID 16803120

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

3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 16803120) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
• PubChem CID: 16803120
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(N3CCN(Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C26H30N6O2/c1-18-8-10-20(11-9-18)16-32-22-23(29(3)26(34)28-24(22)33)27-25(32)31-14-12-30(13-15-31)17-21-7-5-4-6-19(21)2/h4-11H,12-17H2,1-3H3,(H,28,33,34)
• InChIKey: DGNJAJFDNREQBV-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 79.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?

The IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (CID 16803120) is 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.

What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?

The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is Cc1ccc(Cn2c(N3CCN(Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.

What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?

The InChIKey is DGNJAJFDNREQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-8-10-20(11-9-18)16-32-22-23(29(3)26(34)28-24(22)33)27-25(32)31-14-12-30(13-15-31)17-21-7-5-4-6-19(21)2/h4-11H,12-17H2,1-3H3,(H,28,33,34).

What are the key properties of 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?

3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 458.57 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 16803120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).