9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine

C15H17IN6OS — CID 16737864

IUPAC9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCN)c1
InChIInChI=1S/C15H17IN6OS/c1-23-9-3-4-10(16)11(7-9)24-15-21-12-13(18)19-8-20-14(12)22(15)6-2-5-17/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20)
InChIKeyLNPZPYDTNKIUOY-UHFFFAOYSA-N
MW456.31 g/mol
LogP2.52
Rot. Bonds6

About 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine

9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine (PubChem CID 16737864) has the molecular formula C15H17IN6OS and a molecular weight of 456.31 g/mol. Its IUPAC name is 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
PubChem CID16737864
Molecular FormulaC15H17IN6OS
Molecular Weight456.31 g/mol
Exact Mass456.02
IUPAC Name9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCN)c1
InChIInChI=1S/C15H17IN6OS/c1-23-9-3-4-10(16)11(7-9)24-15-21-12-13(18)19-8-20-14(12)22(15)6-2-5-17/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20)
InChIKeyLNPZPYDTNKIUOY-UHFFFAOYSA-N
XLogP2.52
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
CID 87785193
CID 87783797
CID 87783797
2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine
CID 141197465
tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
CID 16737330
9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
CID 67115484
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine
CID 166912378
2-(2-iodo-5-methoxyphenyl)sulfanyl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
CID 25073668

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine (CID 16737864) is 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCN)c1.
What is the InChIKey of 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The InChIKey is LNPZPYDTNKIUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN6OS/c1-23-9-3-4-10(16)11(7-9)24-15-21-12-13(18)19-8-20-14(12)22(15)6-2-5-17/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20).
What are the key properties of 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine has a molecular weight of 456.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 16737864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).