7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

C25H26ClFN6O3 — CID 68829827

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 68829827) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 68829827
• Molecular Formula: C25H26ClFN6O3
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.17
• IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1cccc(C2CNCCN2c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)c1
• InChI: InChI=1S/C25H26ClFN6O3/c1-30-22-21(23(34)31(2)25(30)35)33(14-17-18(26)8-5-9-19(17)27)24(29-22)32-11-10-28-13-20(32)15-6-4-7-16(12-15)36-3/h4-9,12,20,28H,10-11,13-14H2,1-3H3
• InChIKey: GZIJCMMOMPZJLF-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 86.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 68829827) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is COc1cccc(C2CNCCN2c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)c1.

What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is GZIJCMMOMPZJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-30-22-21(23(34)31(2)25(30)35)33(14-17-18(26)8-5-9-19(17)27)24(29-22)32-11-10-28-13-20(32)15-6-4-7-16(12-15)36-3/h4-9,12,20,28H,10-11,13-14H2,1-3H3.

What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 512.97 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[2-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 68829827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).