2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine

C16H19N5O3S — CID 141283713

IUPAC2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine
SMILESCOc1ccc(CS(=O)(=O)c2nc(N(C)C)c3ncn(C)c3n2)cc1
InChIInChI=1S/C16H19N5O3S/c1-20(2)14-13-15(21(3)10-17-13)19-16(18-14)25(22,23)9-11-5-7-12(24-4)8-6-11/h5-8,10H,9H2,1-4H3
InChIKeyZEMCJURTWHDLGE-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.41
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine

2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine (PubChem CID 141283713) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine
PubChem CID141283713
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine
SMILESCOc1ccc(CS(=O)(=O)c2nc(N(C)C)c3ncn(C)c3n2)cc1
InChIInChI=1S/C16H19N5O3S/c1-20(2)14-13-15(21(3)10-17-13)19-16(18-14)25(22,23)9-11-5-7-12(24-4)8-6-11/h5-8,10H,9H2,1-4H3
InChIKeyZEMCJURTWHDLGE-UHFFFAOYSA-N
XLogP1.41
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine (CID 141283713) is 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine is COc1ccc(CS(=O)(=O)c2nc(N(C)C)c3ncn(C)c3n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine?
The InChIKey is ZEMCJURTWHDLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-20(2)14-13-15(21(3)10-17-13)19-16(18-14)25(22,23)9-11-5-7-12(24-4)8-6-11/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine?
2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine has a molecular weight of 361.43 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine is sourced from PubChem (CID 141283713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).