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

C25H27ClN6O2 — CID 16810668

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

7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 16810668) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
• PubChem CID: 16810668
• Molecular Formula: C25H27ClN6O2
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.19
• IUPAC Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
• SMILES: Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)c1
• InChI: InChI=1S/C25H27ClN6O2/c1-17-6-5-7-18(14-17)15-30-10-12-31(13-11-30)24-27-22-21(23(33)28-25(34)29(22)2)32(24)16-19-8-3-4-9-20(19)26/h3-9,14H,10-13,15-16H2,1-2H3,(H,28,33,34)
• InChIKey: NNIJBRQBPQDGKV-UHFFFAOYSA-N
• XLogP: 2.76
• 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	478.98
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (CID 16810668) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.

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

The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)c1.

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

The InChIKey is NNIJBRQBPQDGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-17-6-5-7-18(14-17)15-30-10-12-31(13-11-30)24-27-22-21(23(33)28-25(34)29(22)2)32(24)16-19-8-3-4-9-20(19)26/h3-9,14H,10-13,15-16H2,1-2H3,(H,28,33,34).

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

7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 478.98 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 16810668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).