9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one

C27H22F2N8O2 — CID 59727006

About 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one

9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one (PubChem CID 59727006) has the molecular formula C27H22F2N8O2 and a molecular weight of 528.52 g/mol. Its IUPAC name is 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one.

Molecular Properties

• Compound Name: 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one
• PubChem CID: 59727006
• Molecular Formula: C27H22F2N8O2
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.18
• IUPAC Name: 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one
• SMILES: [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)ccc(F)c53)c(=O)n4C3CCNCC3)c2c1
• InChI: InChI=1S/C27H22F2N8O2/c1-30-15-2-5-19-21(12-15)35(14-33-19)26-32-13-22-25(34-26)37(27(38)36(22)16-6-9-31-10-7-16)20-8-11-39-24-18(29)4-3-17(28)23(20)24/h2-5,12-14,16,20,31H,6-11H2
• InChIKey: KEOZWDZUUWYJLT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one?

The IUPAC name of 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one (CID 59727006) is 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one.

What is the SMILES notation for 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one?

The canonical SMILES for 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)ccc(F)c53)c(=O)n4C3CCNCC3)c2c1.

What is the InChIKey of 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one?

The InChIKey is KEOZWDZUUWYJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O2/c1-30-15-2-5-19-21(12-15)35(14-33-19)26-32-13-22-25(34-26)37(27(38)36(22)16-6-9-31-10-7-16)20-8-11-39-24-18(29)4-3-17(28)23(20)24/h2-5,12-14,16,20,31H,6-11H2.

What are the key properties of 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one?

9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one has a molecular weight of 528.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-piperidin-4-ylpurin-8-one is sourced from PubChem (CID 59727006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).