N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole

C49H39Cl6F6IN18O8 — CID 158714221

About N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole

N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole (PubChem CID 158714221) has the molecular formula C49H39Cl6F6IN18O8 and a molecular weight of 1461.58 g/mol. Its IUPAC name is N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole.

Molecular Properties

• Compound Name: N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole
• PubChem CID: 158714221
• Molecular Formula: C49H39Cl6F6IN18O8
• Molecular Weight: 1461.58 g/mol
• Exact Mass: 1458.03
• IUPAC Name: N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole
• SMILES: C.CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1.CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1OC(F)(F)F.CC(=O)Nc1cnc(-n2cnc3c(Cl)nc(Cl)nc32)cc1OC(F)(F)F.CI1OC(C)(C)c2ccccc21
• InChI: InChI=1S/C13H7Cl2F3N6O3.C13H7Cl2F3N6O2.C12H8Cl2N6O2.C10H13IO.CH4/c1-5(25)24(26)6-2-3-7(20-11(6)27-13(16,17)18)23-4-19-8-9(14)21-12(15)22-10(8)23;1-5(25)21-6-3-19-8(2-7(6)26-13(16,17)18)24-4-20-9-10(14)22-12(15)23-11(9)24;1-6(21)20(22)7-2-3-8(15-4-7)19-5-16-9-10(13)17-12(14)18-11(9)19;1-10(2)8-6-4-5-7-9(8)11(3)12-10;/h2-4,26H,1H3;2-4H,1H3,(H,21,25);2-5,22H,1H3;4-7H,1-3H3;1H4
• InChIKey: IJCMMVCKIUKQPJ-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 307.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.58
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole?

The IUPAC name of N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole (CID 158714221) is N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole.

What is the SMILES notation for N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole?

The canonical SMILES for N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole is C.CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1.CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1OC(F)(F)F.CC(=O)Nc1cnc(-n2cnc3c(Cl)nc(Cl)nc32)cc1OC(F)(F)F.CI1OC(C)(C)c2ccccc21.

What is the InChIKey of N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole?

The InChIKey is IJCMMVCKIUKQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N6O3.C13H7Cl2F3N6O2.C12H8Cl2N6O2.C10H13IO.CH4/c1-5(25)24(26)6-2-3-7(20-11(6)27-13(16,17)18)23-4-19-8-9(14)21-12(15)22-10(8)23;1-5(25)21-6-3-19-8(2-7(6)26-13(16,17)18)24-4-20-9-10(14)22-12(15)23-11(9)24;1-6(21)20(22)7-2-3-8(15-4-7)19-5-16-9-10(13)17-12(14)18-11(9)19;1-10(2)8-6-4-5-7-9(8)11(3)12-10;/h2-4,26H,1H3;2-4H,1H3,(H,21,25);2-5,22H,1H3;4-7H,1-3H3;1H4.

What are the key properties of N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole?

N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole has a molecular weight of 1461.58 g/mol, XLogP of 12.60, 8 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]-N-hydroxyacetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole is sourced from PubChem (CID 158714221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).