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

C30H30F2N8O — CID 66571070

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cccnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C30H30F2N8O/c1-30(2,18-20-8-3-4-10-22(20)21-9-7-13-33-19-21)38-27-35-28(39-14-16-41-17-15-39)37-29(36-27)40-24-12-6-5-11-23(24)34-26(40)25(31)32/h3-13,19,25H,14-18H2,1-2H3,(H,35,36,37,38)
InChIKeyRHVWEXCGARXTBQ-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.48
Rot. Bonds8

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

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571070) has the molecular formula C30H30F2N8O and a molecular weight of 556.62 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571070
Molecular FormulaC30H30F2N8O
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cccnc1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C30H30F2N8O/c1-30(2,18-20-8-3-4-10-22(20)21-9-7-13-33-19-21)38-27-35-28(39-14-16-41-17-15-39)37-29(36-27)40-24-12-6-5-11-23(24)34-26(40)25(31)32/h3-13,19,25H,14-18H2,1-2H3,(H,35,36,37,38)
InChIKeyRHVWEXCGARXTBQ-UHFFFAOYSA-N
XLogP5.48
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571070) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1-c1cccnc1)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-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is RHVWEXCGARXTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O/c1-30(2,18-20-8-3-4-10-22(20)21-9-7-13-33-19-21)38-27-35-28(39-14-16-41-17-15-39)37-29(36-27)40-24-12-6-5-11-23(24)34-26(40)25(31)32/h3-13,19,25H,14-18H2,1-2H3,(H,35,36,37,38).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 556.62 g/mol, XLogP of 5.48, 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-[2-methyl-1-(2-pyridin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).