1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol

C26H33FN8O2 — CID 59605975

About 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol (PubChem CID 59605975) has the molecular formula C26H33FN8O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol
• PubChem CID: 59605975
• Molecular Formula: C26H33FN8O2
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.27
• IUPAC Name: 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(F)CN(CC(C)(C)O)C3)n(C)c2n1
• InChI: InChI=1S/C26H33FN8O2/c1-5-19-28-17-8-6-7-9-18(17)35(19)24-30-21-20(22(31-24)34-10-12-37-13-11-34)29-23(32(21)4)26(27)15-33(16-26)14-25(2,3)36/h6-9,36H,5,10-16H2,1-4H3
• InChIKey: UWQQHQQZIGPQKH-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 97.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol (CID 59605975) is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(F)CN(CC(C)(C)O)C3)n(C)c2n1.

What is the InChIKey of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol?

The InChIKey is UWQQHQQZIGPQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O2/c1-5-19-28-17-8-6-7-9-18(17)35(19)24-30-21-20(22(31-24)34-10-12-37-13-11-34)29-23(32(21)4)26(27)15-33(16-26)14-25(2,3)36/h6-9,36H,5,10-16H2,1-4H3.

What are the key properties of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol?

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 508.60 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-fluoroazetidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 59605975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).