6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C27H22F5N7O3 — CID 42606072

About 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 42606072) has the molecular formula C27H22F5N7O3 and a molecular weight of 587.51 g/mol. Its IUPAC name is 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 42606072
• Molecular Formula: C27H22F5N7O3
• Molecular Weight: 587.51 g/mol
• Exact Mass: 587.17
• IUPAC Name: 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: Nc1nc2ccc(F)c(F)c2n1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C27H22F5N7O3/c28-17-5-1-15(2-6-17)14-39-26(40)36-25(38(27(39)41)13-16-3-7-18(8-4-16)42-23(31)32)34-11-12-37-22-20(35-24(37)33)10-9-19(29)21(22)30/h1-10,23H,11-14H2,(H2,33,35)(H,34,36,40)
• InChIKey: ZQPQFHICVJPYGF-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 121.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 42606072) is 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Nc1nc2ccc(F)c(F)c2n1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC(F)F)cc1.

What is the InChIKey of 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is ZQPQFHICVJPYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N7O3/c28-17-5-1-15(2-6-17)14-39-26(40)36-25(38(27(39)41)13-16-3-7-18(8-4-16)42-23(31)32)34-11-12-37-22-20(35-24(37)33)10-9-19(29)21(22)30/h1-10,23H,11-14H2,(H2,33,35)(H,34,36,40).

What are the key properties of 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 587.51 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 42606072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).