8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C18H23IN6OS — CID 11548875

IUPAC8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1
InChIInChI=1S/C18H23IN6OS/c1-11(2)21-7-4-8-25-17-15(16(20)22-10-23-17)24-18(25)27-14-9-12(26-3)5-6-13(14)19/h5-6,9-11,21H,4,7-8H2,1-3H3,(H2,20,22,23)
InChIKeyXOGIZRHMTHEIRK-UHFFFAOYSA-N
MW498.39 g/mol
LogP3.56
Rot. Bonds8

About 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 11548875) has the molecular formula C18H23IN6OS and a molecular weight of 498.39 g/mol. Its IUPAC name is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID11548875
Molecular FormulaC18H23IN6OS
Molecular Weight498.39 g/mol
Exact Mass498.07
IUPAC Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1
InChIInChI=1S/C18H23IN6OS/c1-11(2)21-7-4-8-25-17-15(16(20)22-10-23-17)24-18(25)27-14-9-12(26-3)5-6-13(14)19/h5-6,9-11,21H,4,7-8H2,1-3H3,(H2,20,22,23)
InChIKeyXOGIZRHMTHEIRK-UHFFFAOYSA-N
XLogP3.56
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 53.56
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-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 11548875) is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.
What is the InChIKey of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is XOGIZRHMTHEIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN6OS/c1-11(2)21-7-4-8-25-17-15(16(20)22-10-23-17)24-18(25)27-14-9-12(26-3)5-6-13(14)19/h5-6,9-11,21H,4,7-8H2,1-3H3,(H2,20,22,23).
What are the key properties of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 498.39 g/mol, XLogP of 3.56, 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-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 11548875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).