4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C35H46ClFN6O7 — CID 142409035

About 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 142409035) has the molecular formula C35H46ClFN6O7 and a molecular weight of 717.24 g/mol. Its IUPAC name is 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 142409035
• Molecular Formula: C35H46ClFN6O7
• Molecular Weight: 717.24 g/mol
• Exact Mass: 716.31
• IUPAC Name: 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: Nc1nc2c(nc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCCCCCCl)cc3)n2Cc2ccc(F)cc2)c(=O)[nH]1
• InChI: InChI=1S/C35H46ClFN6O7/c36-13-3-1-2-4-15-46-17-19-48-21-23-50-24-22-49-20-18-47-16-14-39-33(44)28-9-7-27(8-10-28)31-40-30-32(41-35(38)42-34(30)45)43(31)25-26-5-11-29(37)12-6-26/h5-12H,1-4,13-25H2,(H,39,44)(H3,38,41,42,45)
• InChIKey: IRTGAIDBASQTRW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 164.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.24
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 142409035) is 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is Nc1nc2c(nc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCCCCCCl)cc3)n2Cc2ccc(F)cc2)c(=O)[nH]1.

What is the InChIKey of 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is IRTGAIDBASQTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClFN6O7/c36-13-3-1-2-4-15-46-17-19-48-21-23-50-24-22-49-20-18-47-16-14-39-33(44)28-9-7-27(8-10-28)31-40-30-32(41-35(38)42-34(30)45)43(31)25-26-5-11-29(37)12-6-26/h5-12H,1-4,13-25H2,(H,39,44)(H3,38,41,42,45).

What are the key properties of 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 717.24 g/mol, XLogP of 4.17, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 142409035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).