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

C30H29F3N8O — CID 66571252

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cccnc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C30H29F3N8O/c1-30(2,18-19-8-3-4-9-20(19)21-10-7-13-34-25(21)33)39-27-36-28(40-14-16-42-17-15-40)38-29(37-27)41-23-12-6-5-11-22(23)35-26(41)24(31)32/h3-13,24H,14-18H2,1-2H3,(H,36,37,38,39)
InChIKeyPIHAPHKJMXPUGD-UHFFFAOYSA-N
MW574.61 g/mol
LogP5.62
Rot. Bonds8

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

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571252) has the molecular formula C30H29F3N8O and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-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-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571252
Molecular FormulaC30H29F3N8O
Molecular Weight574.61 g/mol
Exact Mass574.24
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cccnc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C30H29F3N8O/c1-30(2,18-19-8-3-4-9-20(19)21-10-7-13-34-25(21)33)39-27-36-28(40-14-16-42-17-15-40)38-29(37-27)41-23-12-6-5-11-22(23)35-26(41)24(31)32/h3-13,24H,14-18H2,1-2H3,(H,36,37,38,39)
InChIKeyPIHAPHKJMXPUGD-UHFFFAOYSA-N
XLogP5.62
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-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-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571252) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-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-(2-fluoro-3-pyridinyl)phenyl]-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-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1-c1cccnc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is PIHAPHKJMXPUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O/c1-30(2,18-19-8-3-4-9-20(19)21-10-7-13-34-25(21)33)39-27-36-28(40-14-16-42-17-15-40)38-29(37-27)41-23-12-6-5-11-22(23)35-26(41)24(31)32/h3-13,24H,14-18H2,1-2H3,(H,36,37,38,39).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 574.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluoro-3-pyridinyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).