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

About N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole (PubChem CID 159831837) has the molecular formula C49H39Cl6F6IN18O7 and a molecular weight of 1445.58 g/mol. Its IUPAC name is N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole
PubChem CID	159831837
Molecular Formula	C49H39Cl6F6IN18O7
Molecular Weight	1445.58 g/mol
Exact Mass	1442.03
IUPAC Name	N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole
SMILES	C.CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1.CC(=O)Nc1ccc(-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/2C13H7Cl2F3N6O2.C12H8Cl2N6O2.C10H13IO.CH4/c1-5(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;1-5(25)20-6-2-3-7(21-11(6)26-13(16,17)18)24-4-19-8-9(14)22-12(15)23-10(8)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;/h2-4H,1H3,(H,21,25);2-4H,1H3,(H,20,25);2-5,22H,1H3;4-7H,1-3H3;1H4
InChIKey	NNOBQMFIRVWARH-UHFFFAOYSA-N
XLogP	12.82
TPSA	295.90 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	8
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.58
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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'}

Related Compounds

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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole (CID 159831837) is N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide;N-[6-(2,6-dichloropurin-9-yl)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole is C.CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1.CC(=O)Nc1ccc(-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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole?

The InChIKey is NNOBQMFIRVWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H7Cl2F3N6O2.C12H8Cl2N6O2.C10H13IO.CH4/c1-5(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;1-5(25)20-6-2-3-7(21-11(6)26-13(16,17)18)24-4-19-8-9(14)22-12(15)23-10(8)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;/h2-4H,1H3,(H,21,25);2-4H,1H3,(H,20,25);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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole?

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)-2-(trifluoromethoxy)-3-pyridinyl]acetamide;N-[6-(2,6-dichloropurin-9-yl)-4-(trifluoromethoxy)-3-pyridinyl]acetamide;methane;1,3,3-trimethyl-1λ3,2-benziodoxole is sourced from PubChem (CID 159831837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).