5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine

C26H30F2N10O2 — CID 123563431

About 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine

5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine (PubChem CID 123563431) has the molecular formula C26H30F2N10O2 and a molecular weight of 552.59 g/mol. Its IUPAC name is 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine.

Molecular Properties

• Compound Name: 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine
• PubChem CID: 123563431
• Molecular Formula: C26H30F2N10O2
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.25
• IUPAC Name: 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine
• SMILES: FC(F)c1nc2ccccc2n1-c1nc(Nc2ccc(NCCN3CCOCC3)nc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C26H30F2N10O2/c27-22(28)23-32-19-3-1-2-4-20(19)38(23)26-34-24(33-25(35-26)37-11-15-40-16-12-37)31-18-5-6-21(30-17-18)29-7-8-36-9-13-39-14-10-36/h1-6,17,22H,7-16H2,(H,29,30)(H,31,33,34,35)
• InChIKey: NRAPEJPPUCDAMI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 118.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine?

The IUPAC name of 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine (CID 123563431) is 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine.

What is the SMILES notation for 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine?

The canonical SMILES for 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine is FC(F)c1nc2ccccc2n1-c1nc(Nc2ccc(NCCN3CCOCC3)nc2)nc(N2CCOCC2)n1.

What is the InChIKey of 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine?

The InChIKey is NRAPEJPPUCDAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N10O2/c27-22(28)23-32-19-3-1-2-4-20(19)38(23)26-34-24(33-25(35-26)37-11-15-40-16-12-37)31-18-5-6-21(30-17-18)29-7-8-36-9-13-39-14-10-36/h1-6,17,22H,7-16H2,(H,29,30)(H,31,33,34,35).

What are the key properties of 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine?

5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine has a molecular weight of 552.59 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(2-morpholin-4-ylethyl)pyridine-2,5-diamine is sourced from PubChem (CID 123563431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).