N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine

C16H19N5O2S — CID 71499343

IUPACN,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine
SMILESCCN(CC)c1ncnc2c1ncn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19N5O2S/c1-4-20(5-2)15-14-16(18-10-17-15)21(11-19-14)24(22,23)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3
InChIKeyFMHCXSGRTPWYCP-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.22
Rot. Bonds5

About N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine

N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine (PubChem CID 71499343) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine.

Molecular Properties

Compound NameN,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine
PubChem CID71499343
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine
SMILESCCN(CC)c1ncnc2c1ncn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19N5O2S/c1-4-20(5-2)15-14-16(18-10-17-15)21(11-19-14)24(22,23)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3
InChIKeyFMHCXSGRTPWYCP-UHFFFAOYSA-N
XLogP2.22
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine?
The IUPAC name of N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine (CID 71499343) is N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine.
What is the SMILES notation for N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine?
The canonical SMILES for N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine is CCN(CC)c1ncnc2c1ncn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine?
The InChIKey is FMHCXSGRTPWYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-4-20(5-2)15-14-16(18-10-17-15)21(11-19-14)24(22,23)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine?
N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine has a molecular weight of 345.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-9-(4-methylphenyl)sulfonylpurin-6-amine is sourced from PubChem (CID 71499343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).