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

C22H28N6O3S2 — CID 123697385

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

N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide (PubChem CID 123697385) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 123697385
• Molecular Formula: C22H28N6O3S2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
• SMILES: CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNS(=O)(=O)C(C)(C)C)C(=O)CC2
• InChI: InChI=1S/C22H28N6O3S2/c1-5-13-10-14-6-7-16(29)15(14)11-17(13)32-21-27-18-19(23)24-12-25-20(18)28(21)9-8-26-33(30,31)22(2,3)4/h10-12,26H,5-9H2,1-4H3,(H2,23,24,25)
• InChIKey: WDDBPWKMHBJNMR-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide (CID 123697385) is N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide.

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

The canonical SMILES for N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNS(=O)(=O)C(C)(C)C)C(=O)CC2.

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

The InChIKey is WDDBPWKMHBJNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-5-13-10-14-6-7-16(29)15(14)11-17(13)32-21-27-18-19(23)24-12-25-20(18)28(21)9-8-26-33(30,31)22(2,3)4/h10-12,26H,5-9H2,1-4H3,(H2,23,24,25).

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

N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide has a molecular weight of 488.64 g/mol, XLogP of 2.97, 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-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 123697385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).