9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one

C26H22F2N8O2 — CID 59726951

About 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one

9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (PubChem CID 59726951) has the molecular formula C26H22F2N8O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

Molecular Properties

• Compound Name: 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
• PubChem CID: 59726951
• Molecular Formula: C26H22F2N8O2
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.18
• IUPAC Name: 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
• SMILES: [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4CCN(C)C)c2c1
• InChI: InChI=1S/C26H22F2N8O2/c1-29-15-4-7-18-20(12-15)35(14-31-18)25-30-13-21-24(32-25)36(26(37)34(21)10-9-33(2)3)19-8-11-38-23-17(28)6-5-16(27)22(19)23/h4-7,12-14,19H,8-11H2,2-3H3/t19-/m1/s1
• InChIKey: YDIRHVZWYWRLGH-LJQANCHMSA-N
• XLogP: 3.69
• TPSA: 87.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
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-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

The IUPAC name of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (CID 59726951) is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

What is the SMILES notation for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

The canonical SMILES for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4CCN(C)C)c2c1.

What is the InChIKey of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

The InChIKey is YDIRHVZWYWRLGH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22F2N8O2/c1-29-15-4-7-18-20(12-15)35(14-31-18)25-30-13-21-24(32-25)36(26(37)34(21)10-9-33(2)3)19-8-11-38-23-17(28)6-5-16(27)22(19)23/h4-7,12-14,19H,8-11H2,2-3H3/t19-/m1/s1.

What are the key properties of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one has a molecular weight of 516.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is sourced from PubChem (CID 59726951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).