3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione

C30H40N6O3 — CID 66996432

About 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione

3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione (PubChem CID 66996432) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione
• PubChem CID: 66996432
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione
• SMILES: CCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
• InChI: InChI=1S/C30H40N6O3/c1-3-5-16-36-29(38)27-28(35(30(36)39)17-15-23-11-13-25(31)14-12-23)32-26(22-24-9-7-6-8-10-24)34(27)19-18-33(4-2)20-21-37/h6-14,37H,3-5,15-22,31H2,1-2H3
• InChIKey: YQTWUMBWPVWPQS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 111.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione?

The IUPAC name of 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione (CID 66996432) is 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione.

What is the SMILES notation for 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione?

The canonical SMILES for 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione is CCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O.

What is the InChIKey of 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione?

The InChIKey is YQTWUMBWPVWPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-3-5-16-36-29(38)27-28(35(30(36)39)17-15-23-11-13-25(31)14-12-23)32-26(22-24-9-7-6-8-10-24)34(27)19-18-33(4-2)20-21-37/h6-14,37H,3-5,15-22,31H2,1-2H3.

What are the key properties of 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione?

3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione has a molecular weight of 532.69 g/mol, XLogP of 2.89, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-aminophenyl)ethyl]-8-benzyl-1-butyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]purine-2,6-dione is sourced from PubChem (CID 66996432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).