7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

C24H23ClFN5O2 — CID 3408644

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3408644) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
• PubChem CID: 3408644
• Molecular Formula: C24H23ClFN5O2
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.15
• IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2c(F)cccc2Cl)n(C)c1=O
• InChI: InChI=1S/C24H23ClFN5O2/c1-28-22-21(23(32)29(2)24(28)33)31(13-17-18(25)8-5-9-19(17)26)20(27-22)14-30-11-10-15-6-3-4-7-16(15)12-30/h3-9H,10-14H2,1-2H3
• InChIKey: FLKRYZOMNAGFFS-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (CID 3408644) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2c(F)cccc2Cl)n(C)c1=O.

What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

The InChIKey is FLKRYZOMNAGFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-28-22-21(23(32)29(2)24(28)33)31(13-17-18(25)8-5-9-19(17)26)20(27-22)14-30-11-10-15-6-3-4-7-16(15)12-30/h3-9H,10-14H2,1-2H3.

What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?

7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 467.93 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3408644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).