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

C28H33F2N9O4 — CID 66852429

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

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine (PubChem CID 66852429) has the molecular formula C28H33F2N9O4 and a molecular weight of 597.63 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine
• PubChem CID: 66852429
• Molecular Formula: C28H33F2N9O4
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.26
• IUPAC Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2ccc(OCCCN3CCOCC3)nc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C28H33F2N9O4/c1-40-21-5-2-4-20-23(21)33-25(24(29)30)39(20)28-35-26(34-27(36-28)38-11-16-42-17-12-38)32-19-6-7-22(31-18-19)43-13-3-8-37-9-14-41-15-10-37/h2,4-7,18,24H,3,8-17H2,1H3,(H,32,34,35,36)
• InChIKey: GIEOHVDPPSHXBF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 124.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine (CID 66852429) is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine.

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

The canonical SMILES for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine is COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2ccc(OCCCN3CCOCC3)nc2)nc(N2CCOCC2)n1.

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

The InChIKey is GIEOHVDPPSHXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N9O4/c1-40-21-5-2-4-20-23(21)33-25(24(29)30)39(20)28-35-26(34-27(36-28)38-11-16-42-17-12-38)32-19-6-7-22(31-18-19)43-13-3-8-37-9-14-41-15-10-37/h2,4-7,18,24H,3,8-17H2,1H3,(H,32,34,35,36).

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

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine has a molecular weight of 597.63 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66852429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).