2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine

C21H26F2N8O3 — CID 46917845

IUPAC2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine
SMILESNCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H26F2N8O3/c22-17(23)18-25-16-14(2-1-3-15(16)34-9-4-24)31(18)21-27-19(29-5-10-32-11-6-29)26-20(28-21)30-7-12-33-13-8-30/h1-3,17H,4-13,24H2
InChIKeyZARNLYIBOHXAIJ-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.16
Rot. Bonds7

About 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine

2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine (PubChem CID 46917845) has the molecular formula C21H26F2N8O3 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine
PubChem CID46917845
Molecular FormulaC21H26F2N8O3
Molecular Weight476.49 g/mol
Exact Mass476.21
IUPAC Name2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine
SMILESNCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H26F2N8O3/c22-17(23)18-25-16-14(2-1-3-15(16)34-9-4-24)31(18)21-27-19(29-5-10-32-11-6-29)26-20(28-21)30-7-12-33-13-8-30/h1-3,17H,4-13,24H2
InChIKeyZARNLYIBOHXAIJ-UHFFFAOYSA-N
XLogP1.16
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
2-(Difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-ol
CID 22036885
6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 46927301
3H-1,2,3-Triazolo[4,5-b]pyridin-5-amine, 7-methoxy-N-(4-piperidinylmethyl)-3-[3-(trifluoromethoxy)phenyl]-
CID 53372790
2-(Difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-ol
CID 57390300
6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
CID 69181574
Pwt-33597
CID 46917355
1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-propyl)-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 9987422
2-Phenoxymethyl-1-{3-[1-((Z)-3-phenyl-allyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372422
2-Phenoxymethyl-1-{3-[1-(3-phenyl-propyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372691
1-[3-(1-Phenethyl-piperidin-4-yl)-propyl]-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine?
The IUPAC name of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine (CID 46917845) is 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine.
What is the SMILES notation for 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine?
The canonical SMILES for 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine is NCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine?
The InChIKey is ZARNLYIBOHXAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N8O3/c22-17(23)18-25-16-14(2-1-3-15(16)34-9-4-24)31(18)21-27-19(29-5-10-32-11-6-29)26-20(28-21)30-7-12-33-13-8-30/h1-3,17H,4-13,24H2.
What are the key properties of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine?
2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine has a molecular weight of 476.49 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanamine is sourced from PubChem (CID 46917845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).