6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide

C33H45N7O3 — CID 68998604

About 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide

6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide (PubChem CID 68998604) has the molecular formula C33H45N7O3 and a molecular weight of 587.77 g/mol. Its IUPAC name is 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide
• PubChem CID: 68998604
• Molecular Formula: C33H45N7O3
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.36
• IUPAC Name: 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide
• SMILES: CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccccc2NC(=O)CCCCCN)c1=O
• InChI: InChI=1S/C33H45N7O3/c1-3-21-40-32(42)30-31(37-28(38(30)23-20-35-4-2)24-25-13-7-5-8-14-25)39(33(40)43)22-18-26-15-10-11-16-27(26)36-29(41)17-9-6-12-19-34/h5,7-8,10-11,13-16,35H,3-4,6,9,12,17-24,34H2,1-2H3,(H,36,41)
• InChIKey: YOMHVNKKWPQGQJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide?

The IUPAC name of 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide (CID 68998604) is 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide.

What is the SMILES notation for 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide?

The canonical SMILES for 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccccc2NC(=O)CCCCCN)c1=O.

What is the InChIKey of 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide?

The InChIKey is YOMHVNKKWPQGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O3/c1-3-21-40-32(42)30-31(37-28(38(30)23-20-35-4-2)24-25-13-7-5-8-14-25)39(33(40)43)22-18-26-15-10-11-16-27(26)36-29(41)17-9-6-12-19-34/h5,7-8,10-11,13-16,35H,3-4,6,9,12,17-24,34H2,1-2H3,(H,36,41).

What are the key properties of 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide?

6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide has a molecular weight of 587.77 g/mol, XLogP of 3.67, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[2-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]hexanamide is sourced from PubChem (CID 68998604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).