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

C18H23IN6OS — CID 16737867

IUPAC8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
SMILESCCCNCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C18H23IN6OS/c1-3-7-21-8-4-9-25-17-15(16(20)22-11-23-17)24-18(25)27-14-10-12(26-2)5-6-13(14)19/h5-6,10-11,21H,3-4,7-9H2,1-2H3,(H2,20,22,23)
InChIKeyBYXHWXLSCYCFSN-UHFFFAOYSA-N
MW498.39 g/mol
LogP3.56
Rot. Bonds9

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

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine (PubChem CID 16737867) 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-(propylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
PubChem CID16737867
Molecular FormulaC18H23IN6OS
Molecular Weight498.39 g/mol
Exact Mass498.07
IUPAC Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
SMILESCCCNCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C18H23IN6OS/c1-3-7-21-8-4-9-25-17-15(16(20)22-11-23-17)24-18(25)27-14-10-12(26-2)5-6-13(14)19/h5-6,10-11,21H,3-4,7-9H2,1-2H3,(H2,20,22,23)
InChIKeyBYXHWXLSCYCFSN-UHFFFAOYSA-N
XLogP3.56
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
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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Related Compounds

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
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
tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
CID 16737330
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
CID 87783797
CID 87783797
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
CID 67115484
6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
CID 122667824
3-[2-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]ethylamino]-N-hydroxypropanamide
CID 122667921
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
CID 71176954

Frequently Asked Questions

What is the IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine?
The IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine (CID 16737867) is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine?
The canonical SMILES for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine is CCCNCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21.
What is the InChIKey of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine?
The InChIKey is BYXHWXLSCYCFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN6OS/c1-3-7-21-8-4-9-25-17-15(16(20)22-11-23-17)24-18(25)27-14-10-12(26-2)5-6-13(14)19/h5-6,10-11,21H,3-4,7-9H2,1-2H3,(H2,20,22,23).
What are the key properties of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine?
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine has a molecular weight of 498.39 g/mol, XLogP of 3.56, 9 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-(propylamino)propyl]purin-6-amine is sourced from PubChem (CID 16737867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).