8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine

C17H21IN6OS — CID 16738429

IUPAC8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
SMILESCCCNCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C17H21IN6OS/c1-3-6-20-7-8-24-16-14(15(19)21-10-22-16)23-17(24)26-13-9-11(25-2)4-5-12(13)18/h4-5,9-10,20H,3,6-8H2,1-2H3,(H2,19,21,22)
InChIKeyKPSOHYMNDTTWLP-UHFFFAOYSA-N
MW484.37 g/mol
LogP3.17
Rot. Bonds8

About 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine (PubChem CID 16738429) has the molecular formula C17H21IN6OS and a molecular weight of 484.37 g/mol. Its IUPAC name is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
PubChem CID16738429
Molecular FormulaC17H21IN6OS
Molecular Weight484.37 g/mol
Exact Mass484.05
IUPAC Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
SMILESCCCNCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C17H21IN6OS/c1-3-6-20-7-8-24-16-14(15(19)21-10-22-16)23-17(24)26-13-9-11(25-2)4-5-12(13)18/h4-5,9-10,20H,3,6-8H2,1-2H3,(H2,19,21,22)
InChIKeyKPSOHYMNDTTWLP-UHFFFAOYSA-N
XLogP3.17
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine?
The IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine (CID 16738429) is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine.
What is the SMILES notation for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine?
The canonical SMILES for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine is CCCNCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21.
What is the InChIKey of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine?
The InChIKey is KPSOHYMNDTTWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN6OS/c1-3-6-20-7-8-24-16-14(15(19)21-10-22-16)23-17(24)26-13-9-11(25-2)4-5-12(13)18/h4-5,9-10,20H,3,6-8H2,1-2H3,(H2,19,21,22).
What are the key properties of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine?
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine has a molecular weight of 484.37 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine is sourced from PubChem (CID 16738429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).