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

C27H30N6O2 — CID 16619060

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

3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione (PubChem CID 16619060) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
• PubChem CID: 16619060
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
• SMILES: Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C27H30N6O2/c1-20-9-6-7-13-22(20)19-31-15-17-32(18-16-31)26-28-24-23(25(34)29-27(35)30(24)2)33(26)14-8-12-21-10-4-3-5-11-21/h3-13H,14-19H2,1-2H3,(H,29,34,35)/b12-8+
• InChIKey: MABRUVUFQYKVJH-XYOKQWHBSA-N
• XLogP: 2.77
• TPSA: 79.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione (CID 16619060) is 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione.

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

The canonical SMILES for 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione is Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)CC1.

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

The InChIKey is MABRUVUFQYKVJH-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-20-9-6-7-13-22(20)19-31-15-17-32(18-16-31)26-28-24-23(25(34)29-27(35)30(24)2)33(26)14-8-12-21-10-4-3-5-11-21/h3-13H,14-19H2,1-2H3,(H,29,34,35)/b12-8+.

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

3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione has a molecular weight of 470.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione is sourced from PubChem (CID 16619060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).