methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate

C25H17F2N7O4 — CID 59726911

About methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate

methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate (PubChem CID 59726911) has the molecular formula C25H17F2N7O4 and a molecular weight of 517.45 g/mol. Its IUPAC name is methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate
• PubChem CID: 59726911
• Molecular Formula: C25H17F2N7O4
• Molecular Weight: 517.45 g/mol
• Exact Mass: 517.13
• IUPAC Name: methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate
• SMILES: [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4CC(=O)OC)c2c1
• InChI: InChI=1S/C25H17F2N7O4/c1-28-14-3-4-17-19(9-14)33(12-30-17)24-29-10-20-23(31-24)34(25(36)32(20)11-21(35)37-2)18-5-6-38-22-15(18)7-13(26)8-16(22)27/h3-4,7-10,12,18H,5-6,11H2,2H3
• InChIKey: TYZXCNVSHYGEKQ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 110.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate?

The IUPAC name of methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate (CID 59726911) is methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate.

What is the SMILES notation for methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate?

The canonical SMILES for methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4CC(=O)OC)c2c1.

What is the InChIKey of methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate?

The InChIKey is TYZXCNVSHYGEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N7O4/c1-28-14-3-4-17-19(9-14)33(12-30-17)24-29-10-20-23(31-24)34(25(36)32(20)11-21(35)37-2)18-5-6-38-22-15(18)7-13(26)8-16(22)27/h3-4,7-10,12,18H,5-6,11H2,2H3.

What are the key properties of methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate?

methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate has a molecular weight of 517.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-8-oxopurin-7-yl]acetate is sourced from PubChem (CID 59726911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).