2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one

C34H29FN14O3 — CID 143306807

About 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one

2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one (PubChem CID 143306807) has the molecular formula C34H29FN14O3 and a molecular weight of 700.70 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one.

Molecular Properties

• Compound Name: 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one
• PubChem CID: 143306807
• Molecular Formula: C34H29FN14O3
• Molecular Weight: 700.70 g/mol
• Exact Mass: 700.25
• IUPAC Name: 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one
• SMILES: COCCCn1c(=O)n(-c2nccnc2Cn2c(=O)[nH]c3c(C)nc(-n4cnc5c4CC(F)C=C5)nc32)c2cnc(-n3cnc4ccccc43)nc21
• InChI: InChI=1S/C34H29FN14O3/c1-19-27-30(44-32(41-19)48-18-40-22-9-8-20(35)14-25(22)48)46(33(50)42-27)16-23-28(37-11-10-36-23)49-26-15-38-31(47-17-39-21-6-3-4-7-24(21)47)43-29(26)45(34(49)51)12-5-13-52-2/h3-4,6-11,15,17-18,20H,5,12-14,16H2,1-2H3,(H,42,50)
• InChIKey: MUOINFKRWQWSRY-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 186.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one?

The IUPAC name of 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one (CID 143306807) is 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one.

What is the SMILES notation for 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one?

The canonical SMILES for 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one is COCCCn1c(=O)n(-c2nccnc2Cn2c(=O)[nH]c3c(C)nc(-n4cnc5c4CC(F)C=C5)nc32)c2cnc(-n3cnc4ccccc43)nc21.

What is the InChIKey of 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one?

The InChIKey is MUOINFKRWQWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN14O3/c1-19-27-30(44-32(41-19)48-18-40-22-9-8-20(35)14-25(22)48)46(33(50)42-27)16-23-28(37-11-10-36-23)49-26-15-38-31(47-17-39-21-6-3-4-7-24(21)47)43-29(26)45(34(49)51)12-5-13-52-2/h3-4,6-11,15,17-18,20H,5,12-14,16H2,1-2H3,(H,42,50).

What are the key properties of 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one?

2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one has a molecular weight of 700.70 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one is sourced from PubChem (CID 143306807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).