9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine

C23H28N6O2S — CID 67115422

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine
SMILESCOc1ccc(-c2ccco2)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1
InChIInChI=1S/C23H28N6O2S/c1-23(2,3)13-25-9-10-29-21-19(20(24)26-14-27-21)28-22(29)32-18-12-15(30-4)7-8-16(18)17-6-5-11-31-17/h5-8,11-12,14,25H,9-10,13H2,1-4H3,(H2,24,26,27)
InChIKeyGNZBBBFEWKVWLU-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.46
Rot. Bonds8

About 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine (PubChem CID 67115422) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine
PubChem CID67115422
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine
SMILESCOc1ccc(-c2ccco2)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1
InChIInChI=1S/C23H28N6O2S/c1-23(2,3)13-25-9-10-29-21-19(20(24)26-14-27-21)28-22(29)32-18-12-15(30-4)7-8-16(18)17-6-5-11-31-17/h5-8,11-12,14,25H,9-10,13H2,1-4H3,(H2,24,26,27)
InChIKeyGNZBBBFEWKVWLU-UHFFFAOYSA-N
XLogP4.46
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine (CID 67115422) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine is COc1ccc(-c2ccco2)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine?
The InChIKey is GNZBBBFEWKVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-23(2,3)13-25-9-10-29-21-19(20(24)26-14-27-21)28-22(29)32-18-12-15(30-4)7-8-16(18)17-6-5-11-31-17/h5-8,11-12,14,25H,9-10,13H2,1-4H3,(H2,24,26,27).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine has a molecular weight of 452.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine is sourced from PubChem (CID 67115422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).