9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one

C135H96F6N40O13 — CID 158617524

About 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one

9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (PubChem CID 158617524) has the molecular formula C135H96F6N40O13 and a molecular weight of 2600.51 g/mol. Its IUPAC name is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
• PubChem CID: 158617524
• Molecular Formula: C135H96F6N40O13
• Molecular Weight: 2600.51 g/mol
• Exact Mass: 2598.80
• IUPAC Name: 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
• SMILES: Cn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21.O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2c(F)cccc21.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOc6ccc(F)cc65)c4n3)c2c1.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOc6ccccc65)c4n3)c2c1.[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5ccc(F)cc53)c(=O)n4C)c2c1.[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5ccccc53)c(=O)n4CCOC)c2c1
• InChI: InChI=1S/C25H21N7O3.C23H16FN7O2.C22H16F2N6O2.C22H14FN7O2.C22H15N7O2.C21H14F2N6O2/c1-26-16-7-8-18-20(13-16)31(15-28-18)24-27-14-21-23(29-24)32(25(33)30(21)10-12-34-2)19-9-11-35-22-6-4-3-5-17(19)22;1-25-14-4-5-16-18(10-14)30(12-27-16)22-26-11-19-21(28-22)31(23(32)29(19)2)17-7-8-33-20-6-3-13(24)9-15(17)20;1-28-18-10-25-21(29-11-26-15-6-5-12(23)9-17(15)29)27-20(18)30(22(28)31)16-7-8-32-19-13(16)3-2-4-14(19)24;1-24-13-3-4-15-18(9-13)29(11-26-15)21-25-10-16-20(28-21)30(22(31)27-16)17-6-7-32-19-5-2-12(23)8-14(17)19;1-23-13-6-7-15-18(10-13)28(12-25-15)21-24-11-16-20(27-21)29(22(30)26-16)17-8-9-31-19-5-3-2-4-14(17)19;22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h3-8,13-15,19H,9-12H2,2H3;3-6,9-12,17H,7-8H2,2H3;2-6,9-11,16H,7-8H2,1H3;2-5,8-11,17H,6-7H2,(H,27,31);2-7,10-12,17H,8-9H2,(H,26,30);1-5,8-10,16H,6-7H2,(H,26,30)
• InChIKey: HXOMDZATJSXNGW-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 537.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 46
• Rotatable Bonds: 15
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2600.51
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?

The IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (CID 158617524) is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.

What is the SMILES notation for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?

The canonical SMILES for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one is Cn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21.O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2c(F)cccc21.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOc6ccc(F)cc65)c4n3)c2c1.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOc6ccccc65)c4n3)c2c1.[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5ccc(F)cc53)c(=O)n4C)c2c1.[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5ccccc53)c(=O)n4CCOC)c2c1.

What is the InChIKey of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?

The InChIKey is HXOMDZATJSXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3.C23H16FN7O2.C22H16F2N6O2.C22H14FN7O2.C22H15N7O2.C21H14F2N6O2/c1-26-16-7-8-18-20(13-16)31(15-28-18)24-27-14-21-23(29-24)32(25(33)30(21)10-12-34-2)19-9-11-35-22-6-4-3-5-17(19)22;1-25-14-4-5-16-18(10-14)30(12-27-16)22-26-11-19-21(28-22)31(23(32)29(19)2)17-7-8-33-20-6-3-13(24)9-15(17)20;1-28-18-10-25-21(29-11-26-15-6-5-12(23)9-17(15)29)27-20(18)30(22(28)31)16-7-8-32-19-13(16)3-2-4-14(19)24;1-24-13-3-4-15-18(9-13)29(11-26-15)21-25-10-16-20(28-21)30(22(31)27-16)17-6-7-32-19-5-2-12(23)8-14(17)19;1-23-13-6-7-15-18(10-13)28(12-25-15)21-24-11-16-20(27-21)29(22(30)26-16)17-8-9-31-19-5-3-2-4-14(17)19;22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h3-8,13-15,19H,9-12H2,2H3;3-6,9-12,17H,7-8H2,2H3;2-6,9-11,16H,7-8H2,1H3;2-5,8-11,17H,6-7H2,(H,27,31);2-7,10-12,17H,8-9H2,(H,26,30);1-5,8-10,16H,6-7H2,(H,26,30).

What are the key properties of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?

9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one has a molecular weight of 2600.51 g/mol, XLogP of 20.16, 15 rotatable bonds, 3 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-(2-methoxyethyl)purin-8-one;9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-methylpurin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one;9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one is sourced from PubChem (CID 158617524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).