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

C24H28N6OS2 — CID 67115489

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2cccs2)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H28N6OS2/c1-24(2,3)13-26-7-8-30-22-20(21(25)27-14-28-22)29-23(30)33-19-12-17-15(6-9-31-17)11-16(19)18-5-4-10-32-18/h4-5,10-12,14,26H,6-9,13H2,1-3H3,(H2,25,27,28)
InChIKeyJCHVHNXVRNVJSL-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.86
Rot. Bonds7

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

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine (PubChem CID 67115489) has the molecular formula C24H28N6OS2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine
PubChem CID67115489
Molecular FormulaC24H28N6OS2
Molecular Weight480.66 g/mol
Exact Mass480.18
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2cccs2)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H28N6OS2/c1-24(2,3)13-26-7-8-30-22-20(21(25)27-14-28-22)29-23(30)33-19-12-17-15(6-9-31-17)11-16(19)18-5-4-10-32-18/h4-5,10-12,14,26H,6-9,13H2,1-3H3,(H2,25,27,28)
InChIKeyJCHVHNXVRNVJSL-UHFFFAOYSA-N
XLogP4.86
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.86
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-[(5-thiophen-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-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine (CID 67115489) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-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-thiophen-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-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2cccs2)CCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine?
The InChIKey is JCHVHNXVRNVJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS2/c1-24(2,3)13-26-7-8-30-22-20(21(25)27-14-28-22)29-23(30)33-19-12-17-15(6-9-31-17)11-16(19)18-5-4-10-32-18/h4-5,10-12,14,26H,6-9,13H2,1-3H3,(H2,25,27,28).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(5-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine has a molecular weight of 480.66 g/mol, XLogP of 4.86, 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-thiophen-2-yl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 67115489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).