4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

C20H23F2IN8O4S — CID 118305889

About 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 118305889) has the molecular formula C20H23F2IN8O4S and a molecular weight of 636.42 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 118305889
• Molecular Formula: C20H23F2IN8O4S
• Molecular Weight: 636.42 g/mol
• Exact Mass: 636.06
• IUPAC Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(S(C)(=O)=O)C2I)nc(N2CCOCC2)n1
• InChI: InChI=1S/C20H23F2IN8O4S/c1-34-13-5-3-4-12-14(13)25-17(15(21)22)31(12)20-27-18(24-11-10-30(16(11)23)36(2,32)33)26-19(28-20)29-6-8-35-9-7-29/h3-5,11,15-16H,6-10H2,1-2H3,(H,24,26,27,28)
• InChIKey: HZRLVMILMOUXCW-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.42
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 118305889) is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(S(C)(=O)=O)C2I)nc(N2CCOCC2)n1.

What is the InChIKey of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The InChIKey is HZRLVMILMOUXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2IN8O4S/c1-34-13-5-3-4-12-14(13)25-17(15(21)22)31(12)20-27-18(24-11-10-30(16(11)23)36(2,32)33)26-19(28-20)29-6-8-35-9-7-29/h3-5,11,15-16H,6-10H2,1-2H3,(H,24,26,27,28).

What are the key properties of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 636.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 118305889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).