3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C23H21FN6O2 — CID 16626762

About 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16626762) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
• PubChem CID: 16626762
• Molecular Formula: C23H21FN6O2
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.17
• IUPAC Name: 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
• SMILES: Cc1cccc(CN2N=C(c3ccc(F)cc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1
• InChI: InChI=1S/C23H21FN6O2/c1-14-5-4-6-15(11-14)12-30-22-25-20-19(21(31)28(3)23(32)27(20)2)29(22)13-18(26-30)16-7-9-17(24)10-8-16/h4-11H,12-13H2,1-3H3
• InChIKey: BDLQHZOJTBKJFU-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 77.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

The IUPAC name of 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16626762) is 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

What is the SMILES notation for 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

The canonical SMILES for 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cc1cccc(CN2N=C(c3ccc(F)cc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1.

What is the InChIKey of 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

The InChIKey is BDLQHZOJTBKJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-14-5-4-6-15(11-14)12-30-22-25-20-19(21(31)28(3)23(32)27(20)2)29(22)13-18(26-30)16-7-9-17(24)10-8-16/h4-11H,12-13H2,1-3H3.

What are the key properties of 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?

3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 432.46 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16626762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).