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

C26H27FN6O3 — CID 17071982

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

8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 17071982) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 17071982
• Molecular Formula: C26H27FN6O3
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.21
• IUPAC Name: 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1cccc(Cn2c(N3CCN(C(=O)c4ccccc4F)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C26H27FN6O3/c1-17-7-6-8-18(15-17)16-33-21-22(29(2)26(36)30(3)24(21)35)28-25(33)32-13-11-31(12-14-32)23(34)19-9-4-5-10-20(19)27/h4-10,15H,11-14,16H2,1-3H3
• InChIKey: JGHYYOXKPMDDDI-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 85.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 17071982) is 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

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

The canonical SMILES for 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(N3CCN(C(=O)c4ccccc4F)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.

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

The InChIKey is JGHYYOXKPMDDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-17-7-6-8-18(15-17)16-33-21-22(29(2)26(36)30(3)24(21)35)28-25(33)32-13-11-31(12-14-32)23(34)19-9-4-5-10-20(19)27/h4-10,15H,11-14,16H2,1-3H3.

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

8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 490.54 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 17071982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).