6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine

C12H10ClIN6 — CID 107639033

IUPAC6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2ccc(Cl)cc2I)c2[nH]cnc2n1
InChIInChI=1S/C12H10ClIN6/c1-15-12-19-10-9(16-5-17-10)11(20-12)18-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H3,15,16,17,18,19,20)
InChIKeyLKWVCEJUFASQTJ-UHFFFAOYSA-N
MW400.61 g/mol
LogP3.40
Rot. Bonds3

About 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine

6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine (PubChem CID 107639033) has the molecular formula C12H10ClIN6 and a molecular weight of 400.61 g/mol. Its IUPAC name is 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine
PubChem CID107639033
Molecular FormulaC12H10ClIN6
Molecular Weight400.61 g/mol
Exact Mass399.97
IUPAC Name6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2ccc(Cl)cc2I)c2[nH]cnc2n1
InChIInChI=1S/C12H10ClIN6/c1-15-12-19-10-9(16-5-17-10)11(20-12)18-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H3,15,16,17,18,19,20)
InChIKeyLKWVCEJUFASQTJ-UHFFFAOYSA-N
XLogP3.40
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-(5-chloro-2-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114783346
6-N-(2,5-dimethylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114783461
2-N-methyl-6-N-(2-methylphenyl)-7H-purine-2,6-diamine
CID 114783343
6-N-(2-bromo-5-chloro-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114786250
6-(2-bromo-4-chlorophenoxy)-N-methyl-7H-purin-2-amine
CID 114787330
6-N-(2,6-dibromophenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 107604396
6-N-(2-bromo-4-chlorophenyl)-7H-purine-2,6-diamine
CID 114785747
6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114785186
6-N-(2-chloro-4-fluorophenyl)-2-N-ethyl-7H-purine-2,6-diamine
CID 114783285
4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 107639119
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
2-N-ethyl-6-N-(2-fluoro-5-methylphenyl)-7H-purine-2,6-diamine
CID 114783352

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine (CID 107639033) is 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine is CNc1nc(Nc2ccc(Cl)cc2I)c2[nH]cnc2n1.
What is the InChIKey of 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine?
The InChIKey is LKWVCEJUFASQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClIN6/c1-15-12-19-10-9(16-5-17-10)11(20-12)18-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H3,15,16,17,18,19,20).
What are the key properties of 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine?
6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine has a molecular weight of 400.61 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine is sourced from PubChem (CID 107639033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).