8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine

C18H20IN5OS — CID 10277546

IUPAC8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1
InChIInChI=1S/C18H20IN5OS/c1-11(2)5-4-8-24-17-15(16(20)21-10-22-17)23-18(24)26-14-9-12(25-3)6-7-13(14)19/h5-7,9-10H,4,8H2,1-3H3,(H2,20,21,22)
InChIKeyWLTOIVIRGVHOAN-UHFFFAOYSA-N
MW481.36 g/mol
LogP4.53
Rot. Bonds6

About 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine (PubChem CID 10277546) has the molecular formula C18H20IN5OS and a molecular weight of 481.36 g/mol. Its IUPAC name is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine.

Molecular Properties

Compound Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
PubChem CID10277546
Molecular FormulaC18H20IN5OS
Molecular Weight481.36 g/mol
Exact Mass481.04
IUPAC Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1
InChIInChI=1S/C18H20IN5OS/c1-11(2)5-4-8-24-17-15(16(20)21-10-22-17)23-18(24)26-14-9-12(25-3)6-7-13(14)19/h5-7,9-10H,4,8H2,1-3H3,(H2,20,21,22)
InChIKeyWLTOIVIRGVHOAN-UHFFFAOYSA-N
XLogP4.53
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Zelavespib
CID 9549213
Alamifovir
CID 491022
2-fluoro-8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 10140801
8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 10183346
8-(2-Iodo-5-methoxy-phenylsulfanyl)-9-(2-isobutylamino-ethyl)-9H-purin-6-ylamine
CID 11504234
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9H-purin-6-amine
CID 11512802
9-(3-tert-Butylamino-propyl)-8-(2-iodo-5-methoxy-phenylsulfanyl)-9H-purin-6-ylamine
CID 11519125
8-(2-Iodo-5-methoxy-phenylsulfanyl)-9-(3-isopropylamino-propyl)-9H-purin-6-ylamine
CID 11548875
9-[3-(butan-2-ylamino)propyl]-8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9H-purin-6-amine
CID 11556271
8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-[3-(pentan-3-ylamino)propyl]-9H-purin-6-amine
CID 11613386
6-(2-phenoxyethylsulfanyl)-7H-purine
CID 1615867
7-Ethyl-6-[(3-Methoxyphenyl)sulfanyl]-5-Methyl-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine
CID 124080837

Frequently Asked Questions

What is the IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
The IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine (CID 10277546) is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine.
What is the SMILES notation for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
The canonical SMILES for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1.
What is the InChIKey of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
The InChIKey is WLTOIVIRGVHOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN5OS/c1-11(2)5-4-8-24-17-15(16(20)21-10-22-17)23-18(24)26-14-9-12(25-3)6-7-13(14)19/h5-7,9-10H,4,8H2,1-3H3,(H2,20,21,22).
What are the key properties of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine?
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine has a molecular weight of 481.36 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine is sourced from PubChem (CID 10277546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).