9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine

C24H28N6O2S — CID 67115502

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccco2)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H28N6O2S/c1-24(2,3)13-26-7-8-30-22-20(21(25)27-14-28-22)29-23(30)33-19-12-18-15(6-10-32-18)11-16(19)17-5-4-9-31-17/h4-5,9,11-12,14,26H,6-8,10,13H2,1-3H3,(H2,25,27,28)
InChIKeyVSLGCTHNSARJOW-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.39
Rot. Bonds7

About 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine (PubChem CID 67115502) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine
PubChem CID67115502
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccco2)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H28N6O2S/c1-24(2,3)13-26-7-8-30-22-20(21(25)27-14-28-22)29-23(30)33-19-12-18-15(6-10-32-18)11-16(19)17-5-4-9-31-17/h4-5,9,11-12,14,26H,6-8,10,13H2,1-3H3,(H2,25,27,28)
InChIKeyVSLGCTHNSARJOW-UHFFFAOYSA-N
XLogP4.39
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.39
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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Related Compounds

8-[(5-Cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 67115570
2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 45483701
8-[[6-(5-Methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347490
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347633
9-[2-(2,2-Dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 51347634
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
CID 51347635
1-[3-[6-Amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
CID 51348675
1-[6-Amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
CID 51348676
9-[3-(Tert-butylamino)propyl]-8-[[5-(1,3-oxazol-2-yl)-1-benzofuran-6-yl]sulfanyl]purin-6-amine
CID 67115392
9-[2-(2,2-Dimethylpropylamino)ethyl]-8-[2-(furan-2-yl)-5-methoxyphenyl]sulfanylpurin-6-amine
CID 67115422
9-[2-(2,2-Dimethylpropylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 67115424
8-[[5-(Furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 67115446

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine (CID 67115502) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccco2)CCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
The InChIKey is VSLGCTHNSARJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-24(2,3)13-26-7-8-30-22-20(21(25)27-14-28-22)29-23(30)33-19-12-18-15(6-10-32-18)11-16(19)17-5-4-9-31-17/h4-5,9,11-12,14,26H,6-8,10,13H2,1-3H3,(H2,25,27,28).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine has a molecular weight of 464.60 g/mol, XLogP of 4.39, 7 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-[[5-(furan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).