8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C23H22F3IN6O3 — CID 162550300

About 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 162550300) has the molecular formula C23H22F3IN6O3 and a molecular weight of 614.37 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• PubChem CID: 162550300
• Molecular Formula: C23H22F3IN6O3
• Molecular Weight: 614.37 g/mol
• Exact Mass: 614.08
• IUPAC Name: 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• SMILES: Cn1c(=O)n(Cc2cccc(OC(F)(F)F)c2)c(=O)c2c1nc(NCCN)n2Cc1ccccc1I
• InChI: InChI=1S/C23H22F3IN6O3/c1-31-19-18(32(21(30-19)29-10-9-28)13-15-6-2-3-8-17(15)27)20(34)33(22(31)35)12-14-5-4-7-16(11-14)36-23(24,25)26/h2-8,11H,9-10,12-13,28H2,1H3,(H,29,30)
• InChIKey: LOAJKTFOCSYMFQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 109.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.37
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 162550300) is 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)n(Cc2cccc(OC(F)(F)F)c2)c(=O)c2c1nc(NCCN)n2Cc1ccccc1I.

What is the InChIKey of 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The InChIKey is LOAJKTFOCSYMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3IN6O3/c1-31-19-18(32(21(30-19)29-10-9-28)13-15-6-2-3-8-17(15)27)20(34)33(22(31)35)12-14-5-4-7-16(11-14)36-23(24,25)26/h2-8,11H,9-10,12-13,28H2,1H3,(H,29,30).

What are the key properties of 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 614.37 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 162550300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).