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

C22H28F2N8O3 — CID 46917848

IUPAC3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine
SMILESNCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H28F2N8O3/c23-18(24)19-26-17-15(3-1-4-16(17)35-10-2-5-25)32(19)22-28-20(30-6-11-33-12-7-30)27-21(29-22)31-8-13-34-14-9-31/h1,3-4,18H,2,5-14,25H2
InChIKeyGGMKDASHUMEVNZ-UHFFFAOYSA-N
MW490.52 g/mol
LogP1.55
Rot. Bonds8

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

3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine (PubChem CID 46917848) has the molecular formula C22H28F2N8O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine
PubChem CID46917848
Molecular FormulaC22H28F2N8O3
Molecular Weight490.52 g/mol
Exact Mass490.23
IUPAC Name3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine
SMILESNCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H28F2N8O3/c23-18(24)19-26-17-15(3-1-4-16(17)35-10-2-5-25)32(19)22-28-20(30-6-11-33-12-7-30)27-21(29-22)31-8-13-34-14-9-31/h1,3-4,18H,2,5-14,25H2
InChIKeyGGMKDASHUMEVNZ-UHFFFAOYSA-N
XLogP1.55
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine (CID 46917848) is 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine is NCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine?
The InChIKey is GGMKDASHUMEVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O3/c23-18(24)19-26-17-15(3-1-4-16(17)35-10-2-5-25)32(19)22-28-20(30-6-11-33-12-7-30)27-21(29-22)31-8-13-34-14-9-31/h1,3-4,18H,2,5-14,25H2.
What are the key properties of 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine?
3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine has a molecular weight of 490.52 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine is sourced from PubChem (CID 46917848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).