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

C29H29F2N7O — CID 66570907

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1cccc2ccccc12)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C29H29F2N7O/c1-29(2,18-20-10-7-9-19-8-3-4-11-21(19)20)36-26-33-27(37-14-16-39-17-15-37)35-28(34-26)38-23-13-6-5-12-22(23)32-25(38)24(30)31/h3-13,24H,14-18H2,1-2H3,(H,33,34,35,36)
InChIKeyHGKOBTXOFWMJIV-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.57
Rot. Bonds7

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

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66570907) has the molecular formula C29H29F2N7O and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-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-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66570907
Molecular FormulaC29H29F2N7O
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1cccc2ccccc12)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C29H29F2N7O/c1-29(2,18-20-10-7-9-19-8-3-4-11-21(19)20)36-26-33-27(37-14-16-39-17-15-37)35-28(34-26)38-23-13-6-5-12-22(23)32-25(38)24(30)31/h3-13,24H,14-18H2,1-2H3,(H,33,34,35,36)
InChIKeyHGKOBTXOFWMJIV-UHFFFAOYSA-N
XLogP5.57
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-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-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66570907) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-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-naphthalen-1-ylpropan-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-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1cccc2ccccc12)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is HGKOBTXOFWMJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O/c1-29(2,18-20-10-7-9-19-8-3-4-11-21(19)20)36-26-33-27(37-14-16-39-17-15-37)35-28(34-26)38-23-13-6-5-12-22(23)32-25(38)24(30)31/h3-13,24H,14-18H2,1-2H3,(H,33,34,35,36).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 529.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-(2-methyl-1-naphthalen-1-ylpropan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66570907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).