9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine

C19H25IN6OS — CID 11519125

IUPAC9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1
InChIInChI=1S/C19H25IN6OS/c1-19(2,3)24-8-5-9-26-17-15(16(21)22-11-23-17)25-18(26)28-14-10-12(27-4)6-7-13(14)20/h6-7,10-11,24H,5,8-9H2,1-4H3,(H2,21,22,23)
InChIKeyVNMOWKHAHQJUJI-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.95
Rot. Bonds7

About 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine

9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine (PubChem CID 11519125) has the molecular formula C19H25IN6OS and a molecular weight of 512.42 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
PubChem CID11519125
Molecular FormulaC19H25IN6OS
Molecular Weight512.42 g/mol
Exact Mass512.09
IUPAC Name9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1
InChIInChI=1S/C19H25IN6OS/c1-19(2,3)24-8-5-9-26-17-15(16(21)22-11-23-17)25-18(26)28-14-10-12(27-4)6-7-13(14)20/h6-7,10-11,24H,5,8-9H2,1-4H3,(H2,21,22,23)
InChIKeyVNMOWKHAHQJUJI-UHFFFAOYSA-N
XLogP3.95
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.95
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 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine (CID 11519125) is 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The InChIKey is VNMOWKHAHQJUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN6OS/c1-19(2,3)24-8-5-9-26-17-15(16(21)22-11-23-17)25-18(26)28-14-10-12(27-4)6-7-13(14)20/h6-7,10-11,24H,5,8-9H2,1-4H3,(H2,21,22,23).
What are the key properties of 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine has a molecular weight of 512.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 11519125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).