4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C28H29F2N9O — CID 66571002

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-n1ccnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C28H29F2N9O/c1-28(2,17-19-7-3-5-9-21(19)38-12-11-31-18-38)36-25-33-26(37-13-15-40-16-14-37)35-27(34-25)39-22-10-6-4-8-20(22)32-24(39)23(29)30/h3-12,18,23H,13-17H2,1-2H3,(H,33,34,35,36)
InChIKeyIHMVXOHSPZPLGL-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.60
Rot. Bonds8

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571002) has the molecular formula C28H29F2N9O and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571002
Molecular FormulaC28H29F2N9O
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-n1ccnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C28H29F2N9O/c1-28(2,17-19-7-3-5-9-21(19)38-12-11-31-18-38)36-25-33-26(37-13-15-40-16-14-37)35-27(34-25)39-22-10-6-4-8-20(22)32-24(39)23(29)30/h3-12,18,23H,13-17H2,1-2H3,(H,33,34,35,36)
InChIKeyIHMVXOHSPZPLGL-UHFFFAOYSA-N
XLogP4.60
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571002) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-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-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1-n1ccnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is IHMVXOHSPZPLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O/c1-28(2,17-19-7-3-5-9-21(19)38-12-11-31-18-38)36-25-33-26(37-13-15-40-16-14-37)35-27(34-25)39-22-10-6-4-8-20(22)32-24(39)23(29)30/h3-12,18,23H,13-17H2,1-2H3,(H,33,34,35,36).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 545.60 g/mol, XLogP of 4.60, 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-[1-(2-imidazol-1-ylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).