3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide

C22H29FN6O2S — CID 167039942

About 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide

3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide (PubChem CID 167039942) has the molecular formula C22H29FN6O2S and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide
• PubChem CID: 167039942
• Molecular Formula: C22H29FN6O2S
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.21
• IUPAC Name: 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide
• SMILES: Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCS(=O)(=O)NC(C)C)CCC2
• InChI: InChI=1S/C22H29FN6O2S/c1-13(2)28-32(30,31)9-5-8-29-18(25-19-20(24)26-22(23)27-21(19)29)12-17-11-16-7-4-6-15(16)10-14(17)3/h10-11,13,28H,4-9,12H2,1-3H3,(H2,24,26,27)
• InChIKey: JWEJLUFBBSNPIG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide?

The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide (CID 167039942) is 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide.

What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide?

The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCS(=O)(=O)NC(C)C)CCC2.

What is the InChIKey of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide?

The InChIKey is JWEJLUFBBSNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2S/c1-13(2)28-32(30,31)9-5-8-29-18(25-19-20(24)26-22(23)27-21(19)29)12-17-11-16-7-4-6-15(16)10-14(17)3/h10-11,13,28H,4-9,12H2,1-3H3,(H2,24,26,27).

What are the key properties of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide?

3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide has a molecular weight of 460.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide is sourced from PubChem (CID 167039942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).