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

C29H34F2N8O — CID 66571373

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1C1CCNC1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C29H34F2N8O/c1-29(2,17-19-7-3-4-8-21(19)20-11-12-32-18-20)37-26-34-27(38-13-15-40-16-14-38)36-28(35-26)39-23-10-6-5-9-22(23)33-25(39)24(30)31/h3-10,20,24,32H,11-18H2,1-2H3,(H,34,35,36,37)
InChIKeyHELINTQGEXBAQI-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.49
Rot. Bonds8

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrrolidin-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-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571373) has the molecular formula C29H34F2N8O and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrrolidin-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-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571373
Molecular FormulaC29H34F2N8O
Molecular Weight548.64 g/mol
Exact Mass548.28
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1C1CCNC1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C29H34F2N8O/c1-29(2,17-19-7-3-4-8-21(19)20-11-12-32-18-20)37-26-34-27(38-13-15-40-16-14-38)36-28(35-26)39-23-10-6-5-9-22(23)33-25(39)24(30)31/h3-10,20,24,32H,11-18H2,1-2H3,(H,34,35,36,37)
InChIKeyHELINTQGEXBAQI-UHFFFAOYSA-N
XLogP4.49
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
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-pyrrolidin-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-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571373) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1C1CCNC1)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-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is HELINTQGEXBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O/c1-29(2,17-19-7-3-4-8-21(19)20-11-12-32-18-20)37-26-34-27(38-13-15-40-16-14-38)36-28(35-26)39-23-10-6-5-9-22(23)33-25(39)24(30)31/h3-10,20,24,32H,11-18H2,1-2H3,(H,34,35,36,37).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrrolidin-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-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 548.64 g/mol, XLogP of 4.49, 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-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).