3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide

C24H31N7O4S — CID 134166359

IUPAC3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CCC(CN4CCOCC4)(CC2)OC3)cc1-c1cnc2c(N)ncnn12
InChIInChI=1S/C24H31N7O4S/c1-17-2-3-18(12-19(17)20-13-26-22-21(25)27-16-28-31(20)22)36(32,33)29-23-4-6-24(7-5-23,35-15-23)14-30-8-10-34-11-9-30/h2-3,12-13,16,29H,4-11,14-15H2,1H3,(H2,25,27,28)
InChIKeyZUIDQDCZMYWGCB-UHFFFAOYSA-N
MW513.62 g/mol
LogP1.37
Rot. Bonds6

About 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide

3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide (PubChem CID 134166359) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide
PubChem CID134166359
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Name3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CCC(CN4CCOCC4)(CC2)OC3)cc1-c1cnc2c(N)ncnn12
InChIInChI=1S/C24H31N7O4S/c1-17-2-3-18(12-19(17)20-13-26-22-21(25)27-16-28-31(20)22)36(32,33)29-23-4-6-24(7-5-23,35-15-23)14-30-8-10-34-11-9-30/h2-3,12-13,16,29H,4-11,14-15H2,1H3,(H2,25,27,28)
InChIKeyZUIDQDCZMYWGCB-UHFFFAOYSA-N
XLogP1.37
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide with MolForge

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Related Compounds

3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 140831773
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(5-cyano-2-hexacyclo[4.3.0.01,3.02,7.04,9.05,8]nonanyl)-4-methylbenzenesulfonamide
CID 138581141
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
CID 140831799
3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 154700435
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
CID 155210228
3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155210352
[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 174242958
3-[5-amino-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 135134432
4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol
CID 159187592
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
CID 164607355
5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide
CID 138581050
3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607375

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide?
The IUPAC name of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide (CID 134166359) is 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC23CCC(CN4CCOCC4)(CC2)OC3)cc1-c1cnc2c(N)ncnn12.
What is the InChIKey of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide?
The InChIKey is ZUIDQDCZMYWGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-17-2-3-18(12-19(17)20-13-26-22-21(25)27-16-28-31(20)22)36(32,33)29-23-4-6-24(7-5-23,35-15-23)14-30-8-10-34-11-9-30/h2-3,12-13,16,29H,4-11,14-15H2,1H3,(H2,25,27,28).
What are the key properties of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide?
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide has a molecular weight of 513.62 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide is sourced from PubChem (CID 134166359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).