2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine

C16H20N6O3S — CID 141283782

IUPAC2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine
SMILESCCOc1ccc(CS(=O)(=O)c2nc(NC)c3ncn(C)c3n2)cc1N
InChIInChI=1S/C16H20N6O3S/c1-4-25-12-6-5-10(7-11(12)17)8-26(23,24)16-20-14(18-2)13-15(21-16)22(3)9-19-13/h5-7,9H,4,8,17H2,1-3H3,(H,18,20,21)
InChIKeyNHBKULIIEJFKLM-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.36
Rot. Bonds6

About 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine

2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine (PubChem CID 141283782) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine.

Molecular Properties

Compound Name2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine
PubChem CID141283782
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine
SMILESCCOc1ccc(CS(=O)(=O)c2nc(NC)c3ncn(C)c3n2)cc1N
InChIInChI=1S/C16H20N6O3S/c1-4-25-12-6-5-10(7-11(12)17)8-26(23,24)16-20-14(18-2)13-15(21-16)22(3)9-19-13/h5-7,9H,4,8,17H2,1-3H3,(H,18,20,21)
InChIKeyNHBKULIIEJFKLM-UHFFFAOYSA-N
XLogP1.36
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine?
The IUPAC name of 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine (CID 141283782) is 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine.
What is the SMILES notation for 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine?
The canonical SMILES for 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine is CCOc1ccc(CS(=O)(=O)c2nc(NC)c3ncn(C)c3n2)cc1N.
What is the InChIKey of 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine?
The InChIKey is NHBKULIIEJFKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-4-25-12-6-5-10(7-11(12)17)8-26(23,24)16-20-14(18-2)13-15(21-16)22(3)9-19-13/h5-7,9H,4,8,17H2,1-3H3,(H,18,20,21).
What are the key properties of 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine?
2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine has a molecular weight of 376.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine is sourced from PubChem (CID 141283782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).