N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide

C15H17IN6O3S2 — CID 16737712

IUPACN-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNS(C)(=O)=O)c1
InChIInChI=1S/C15H17IN6O3S2/c1-25-9-3-4-10(16)11(7-9)26-15-21-12-13(17)18-8-19-14(12)22(15)6-5-20-27(2,23)24/h3-4,7-8,20H,5-6H2,1-2H3,(H2,17,18,19)
InChIKeyPISUHYCWUIRWBS-UHFFFAOYSA-N
MW520.38 g/mol
LogP1.72
Rot. Bonds7

About N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide

N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide (PubChem CID 16737712) has the molecular formula C15H17IN6O3S2 and a molecular weight of 520.38 g/mol. Its IUPAC name is N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
PubChem CID16737712
Molecular FormulaC15H17IN6O3S2
Molecular Weight520.38 g/mol
Exact Mass519.98
IUPAC NameN-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNS(C)(=O)=O)c1
InChIInChI=1S/C15H17IN6O3S2/c1-25-9-3-4-10(16)11(7-9)26-15-21-12-13(17)18-8-19-14(12)22(15)6-5-20-27(2,23)24/h3-4,7-8,20H,5-6H2,1-2H3,(H2,17,18,19)
InChIKeyPISUHYCWUIRWBS-UHFFFAOYSA-N
XLogP1.72
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide 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

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
CID 87785193
6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
CID 122667824
tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
CID 16737330
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
CID 71176954
CID 87783797
CID 87783797
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine
CID 141197465
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine
CID 122667961

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide (CID 16737712) is N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide?
The InChIKey is PISUHYCWUIRWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN6O3S2/c1-25-9-3-4-10(16)11(7-9)26-15-21-12-13(17)18-8-19-14(12)22(15)6-5-20-27(2,23)24/h3-4,7-8,20H,5-6H2,1-2H3,(H2,17,18,19).
What are the key properties of N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide?
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide has a molecular weight of 520.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 16737712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).