6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine

C12H11BrN6O — CID 114784409

IUPAC6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine
SMILESCOc1ccc(Br)cc1Nc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H11BrN6O/c1-20-8-3-2-6(13)4-7(8)17-11-9-10(16-5-15-9)18-12(14)19-11/h2-5H,1H3,(H4,14,15,16,17,18,19)
InChIKeyKVHFQXGDNZFZMR-UHFFFAOYSA-N
MW335.17 g/mol
LogP2.45
Rot. Bonds3

About 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine

6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine (PubChem CID 114784409) has the molecular formula C12H11BrN6O and a molecular weight of 335.17 g/mol. Its IUPAC name is 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine
PubChem CID114784409
Molecular FormulaC12H11BrN6O
Molecular Weight335.17 g/mol
Exact Mass334.02
IUPAC Name6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine
SMILESCOc1ccc(Br)cc1Nc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H11BrN6O/c1-20-8-3-2-6(13)4-7(8)17-11-9-10(16-5-15-9)18-12(14)19-11/h2-5H,1H3,(H4,14,15,16,17,18,19)
InChIKeyKVHFQXGDNZFZMR-UHFFFAOYSA-N
XLogP2.45
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(4-fluoro-3-methoxyphenyl)-7H-purine-2,6-diamine
CID 114841178
6-N-(2-bromo-4-chlorophenyl)-7H-purine-2,6-diamine
CID 114785747
6-N-(3-bromo-4-methylphenyl)-7H-purine-2,6-diamine
CID 114785187
N-(2,5-dimethoxyphenyl)-7H-purin-6-amine
CID 756650
4-N-(5-bromo-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 80804517
6-(5-bromo-2-fluorophenoxy)-7H-purin-2-amine
CID 114788110
6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine
CID 86271803
6-N-(4-chlorophenyl)-7H-purine-2,6-diamine
CID 14091121
3-amino-2-(5-bromo-2-methoxyanilino)pyridine-4-carbonitrile
CID 82817698
4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107795021
6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
CID 114787746
6-N-(3-ethyl-1-methylpyrazol-4-yl)-7H-purine-2,6-diamine
CID 107465233

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine (CID 114784409) is 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine is COc1ccc(Br)cc1Nc1nc(N)nc2nc[nH]c12.
What is the InChIKey of 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine?
The InChIKey is KVHFQXGDNZFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6O/c1-20-8-3-2-6(13)4-7(8)17-11-9-10(16-5-15-9)18-12(14)19-11/h2-5H,1H3,(H4,14,15,16,17,18,19).
What are the key properties of 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine?
6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine has a molecular weight of 335.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 114784409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).