2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide

C20H25FN6O3S — CID 167039631

About 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide

2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide (PubChem CID 167039631) has the molecular formula C20H25FN6O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide
• PubChem CID: 167039631
• Molecular Formula: C20H25FN6O3S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.17
• IUPAC Name: 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide
• SMILES: Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCS(=O)(=O)NC(C)C)OCC2
• InChI: InChI=1S/C20H25FN6O3S/c1-11(2)26-31(28,29)7-5-27-16(23-17-18(22)24-20(21)25-19(17)27)10-14-9-15-13(4-6-30-15)8-12(14)3/h8-9,11,26H,4-7,10H2,1-3H3,(H2,22,24,25)
• InChIKey: KXQRBSDEINVPCW-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide (CID 167039631) is 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide.

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

The canonical SMILES for 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCS(=O)(=O)NC(C)C)OCC2.

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

The InChIKey is KXQRBSDEINVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3S/c1-11(2)26-31(28,29)7-5-27-16(23-17-18(22)24-20(21)25-19(17)27)10-14-9-15-13(4-6-30-15)8-12(14)3/h8-9,11,26H,4-7,10H2,1-3H3,(H2,22,24,25).

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

2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide has a molecular weight of 448.52 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide is sourced from PubChem (CID 167039631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).