N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide

C21H28N6O3S2 — CID 167039712

About N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide

N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide (PubChem CID 167039712) has the molecular formula C21H28N6O3S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 167039712
• Molecular Formula: C21H28N6O3S2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.17
• IUPAC Name: N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
• SMILES: CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNS(=O)(=O)C(C)(C)C)OCC2
• InChI: InChI=1S/C21H28N6O3S2/c1-5-13-10-14-6-9-30-15(14)11-16(13)31-20-26-17-18(22)23-12-24-19(17)27(20)8-7-25-32(28,29)21(2,3)4/h10-12,25H,5-9H2,1-4H3,(H2,22,23,24)
• InChIKey: PLUXPMWCTHDJFE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide (CID 167039712) is N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNS(=O)(=O)C(C)(C)C)OCC2.

What is the InChIKey of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

The InChIKey is PLUXPMWCTHDJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S2/c1-5-13-10-14-6-9-30-15(14)11-16(13)31-20-26-17-18(22)23-12-24-19(17)27(20)8-7-25-32(28,29)21(2,3)4/h10-12,25H,5-9H2,1-4H3,(H2,22,23,24).

What are the key properties of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide?

N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide has a molecular weight of 476.63 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 167039712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).