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

C28H29F2N9O — CID 66571132

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cn[nH]c1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C28H29F2N9O/c1-28(2,15-18-7-3-4-8-20(18)19-16-31-32-17-19)37-25-34-26(38-11-13-40-14-12-38)36-27(35-25)39-22-10-6-5-9-21(22)33-24(39)23(29)30/h3-10,16-17,23H,11-15H2,1-2H3,(H,31,32)(H,34,35,36,37)
InChIKeyDLGNTCUZSWEZTL-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.81
Rot. Bonds8

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571132) 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-[2-methyl-1-[2-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571132
Molecular FormulaC28H29F2N9O
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cn[nH]c1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C28H29F2N9O/c1-28(2,15-18-7-3-4-8-20(18)19-16-31-32-17-19)37-25-34-26(38-11-13-40-14-12-38)36-27(35-25)39-22-10-6-5-9-21(22)33-24(39)23(29)30/h3-10,16-17,23H,11-15H2,1-2H3,(H,31,32)(H,34,35,36,37)
InChIKeyDLGNTCUZSWEZTL-UHFFFAOYSA-N
XLogP4.81
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571132) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1-c1cn[nH]c1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is DLGNTCUZSWEZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O/c1-28(2,15-18-7-3-4-8-20(18)19-16-31-32-17-19)37-25-34-26(38-11-13-40-14-12-38)36-27(35-25)39-22-10-6-5-9-21(22)33-24(39)23(29)30/h3-10,16-17,23H,11-15H2,1-2H3,(H,31,32)(H,34,35,36,37).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 545.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1H-pyrazol-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).