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

C26H31F2N9O3 — CID 66854108

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

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66854108) has the molecular formula C26H31F2N9O3 and a molecular weight of 555.59 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 66854108
• Molecular Formula: C26H31F2N9O3
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.25
• IUPAC Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2ccnc(OCCCN(C)C)c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C26H31F2N9O3/c1-35(2)10-5-13-40-20-16-17(8-9-29-20)30-24-32-25(36-11-14-39-15-12-36)34-26(33-24)37-18-6-4-7-19(38-3)21(18)31-23(37)22(27)28/h4,6-9,16,22H,5,10-15H2,1-3H3,(H,29,30,32,33,34)
• InChIKey: CHDUIHFVKGWWMG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 115.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66854108) is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-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-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2ccnc(OCCCN(C)C)c2)nc(N2CCOCC2)n1.

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

The InChIKey is CHDUIHFVKGWWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N9O3/c1-35(2)10-5-13-40-20-16-17(8-9-29-20)30-24-32-25(36-11-14-39-15-12-36)34-26(33-24)37-18-6-4-7-19(38-3)21(18)31-23(37)22(27)28/h4,6-9,16,22H,5,10-15H2,1-3H3,(H,29,30,32,33,34).

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

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 555.59 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66854108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).