N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide

C21H26N6O2S2 — CID 167039941

About N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide

N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide (PubChem CID 167039941) has the molecular formula C21H26N6O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
• PubChem CID: 167039941
• Molecular Formula: C21H26N6O2S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
• SMILES: CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNS(=O)(=O)C1CC1)CCC2
• InChI: InChI=1S/C21H26N6O2S2/c1-2-13-10-14-4-3-5-15(14)11-17(13)30-21-26-18-19(22)23-12-24-20(18)27(21)9-8-25-31(28,29)16-6-7-16/h10-12,16,25H,2-9H2,1H3,(H2,22,23,24)
• InChIKey: WSOOXSMGYNZQIR-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide (CID 167039941) is N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNS(=O)(=O)C1CC1)CCC2.

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

The InChIKey is WSOOXSMGYNZQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S2/c1-2-13-10-14-4-3-5-15(14)11-17(13)30-21-26-18-19(22)23-12-24-20(18)27(21)9-8-25-31(28,29)16-6-7-16/h10-12,16,25H,2-9H2,1H3,(H2,22,23,24).

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

N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 458.61 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 167039941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).