4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C30H37F2N9O — CID 66571004

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571004) has the molecular formula C30H37F2N9O and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 66571004
• Molecular Formula: C30H37F2N9O
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.31
• IUPAC Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: CN1CCN(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C30H37F2N9O/c1-30(2,20-21-8-4-6-10-23(21)39-14-12-38(3)13-15-39)37-27-34-28(40-16-18-42-19-17-40)36-29(35-27)41-24-11-7-5-9-22(24)33-26(41)25(31)32/h4-11,25H,12-20H2,1-3H3,(H,34,35,36,37)
• InChIKey: OECDOZJQAAEVQA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571004) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CN1CCN(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The InChIKey is OECDOZJQAAEVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N9O/c1-30(2,20-21-8-4-6-10-23(21)39-14-12-38(3)13-15-39)37-27-34-28(40-16-18-42-19-17-40)36-29(35-27)41-24-11-7-5-9-22(24)33-26(41)25(31)32/h4-11,25H,12-20H2,1-3H3,(H,34,35,36,37).

What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 577.68 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).