6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile

C60H37FN22O4 — CID 143306723

About 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile

6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 143306723) has the molecular formula C60H37FN22O4 and a molecular weight of 1149.10 g/mol. Its IUPAC name is 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile
• PubChem CID: 143306723
• Molecular Formula: C60H37FN22O4
• Molecular Weight: 1149.10 g/mol
• Exact Mass: 1148.34
• IUPAC Name: 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile
• SMILES: CC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4cc(-n5c(=O)n(C(c6cccnc6)n6c(=O)n([C@@H]7CCOc8c(F)cccc87)c7nc(-n8cnc9ccccc98)ncc76)c6nc(-n7cnc8cc(C#N)ccc87)ncc65)c(C#N)cc43)nc21
• InChI: InChI=1S/C60H37FN22O4/c1-32(34-7-5-16-64-24-34)79-51-42(72-58(79)84)26-66-55(73-51)78-31-71-41-21-46(36(23-63)20-47(41)78)80-48-27-67-57(77-30-70-40-19-33(22-62)13-14-45(40)77)75-53(48)83(59(80)85)54(35-8-6-17-65-25-35)82-49-28-68-56(76-29-69-39-11-2-3-12-44(39)76)74-52(49)81(60(82)86)43-15-18-87-50-37(43)9-4-10-38(50)61/h2-14,16-17,19-21,24-32,43,54H,15,18H2,1H3,(H,72,84)/t32?,43-,54?/m1/s1
• InChIKey: DHSUSXGHNDSOIO-KFNAEDFOSA-N
• XLogP: 6.69
• TPSA: 305.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.10
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The IUPAC name of 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 143306723) is 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The canonical SMILES for 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile is CC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3cnc4cc(-n5c(=O)n(C(c6cccnc6)n6c(=O)n([C@@H]7CCOc8c(F)cccc87)c7nc(-n8cnc9ccccc98)ncc76)c6nc(-n7cnc8cc(C#N)ccc87)ncc65)c(C#N)cc43)nc21.

What is the InChIKey of 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The InChIKey is DHSUSXGHNDSOIO-KFNAEDFOSA-N. The full InChI is InChI=1S/C60H37FN22O4/c1-32(34-7-5-16-64-24-34)79-51-42(72-58(79)84)26-66-55(73-51)78-31-71-41-21-46(36(23-63)20-47(41)78)80-48-27-67-57(77-30-70-40-19-33(22-62)13-14-45(40)77)75-53(48)83(59(80)85)54(35-8-6-17-65-25-35)82-49-28-68-56(76-29-69-39-11-2-3-12-44(39)76)74-52(49)81(60(82)86)43-15-18-87-50-37(43)9-4-10-38(50)61/h2-14,16-17,19-21,24-32,43,54H,15,18H2,1H3,(H,72,84)/t32?,43-,54?/m1/s1.

What are the key properties of 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile?

6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 1149.10 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-[[2-(benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-7-yl]-pyridin-3-ylmethyl]-2-(5-cyanobenzimidazol-1-yl)-8-oxopurin-7-yl]-3-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 143306723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).