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

C22H17N7O2S — CID 138581141

IUPAC3-(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
SMILESCc1ccc(S(=O)(=O)NC23C4C5C6C7C2C63C4C57C#N)cc1-c1cnc2c(N)ncnn12
InChIInChI=1S/C22H17N7O2S/c1-8-2-3-9(4-10(8)11-5-25-19-18(24)26-7-27-29(11)19)32(30,31)28-22-15-12-13-14-17(22)21(13,22)16(15)20(12,14)6-23/h2-5,7,12-17,28H,1H3,(H2,24,26,27)
InChIKeyWEVRMBCYRKIFEU-UHFFFAOYSA-N
MW443.49 g/mol
LogP0.97
Rot. Bonds4

About 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

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 (PubChem CID 138581141) has the molecular formula C22H17N7O2S and a molecular weight of 443.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID138581141
Molecular FormulaC22H17N7O2S
Molecular Weight443.49 g/mol
Exact Mass443.12
IUPAC Name3-(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
SMILESCc1ccc(S(=O)(=O)NC23C4C5C6C7C2C63C4C57C#N)cc1-c1cnc2c(N)ncnn12
InChIInChI=1S/C22H17N7O2S/c1-8-2-3-9(4-10(8)11-5-25-19-18(24)26-7-27-29(11)19)32(30,31)28-22-15-12-13-14-17(22)21(13,22)16(15)20(12,14)6-23/h2-5,7,12-17,28H,1H3,(H2,24,26,27)
InChIKeyWEVRMBCYRKIFEU-UHFFFAOYSA-N
XLogP0.97
TPSA139.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 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 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-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-(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
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-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-N-(2-fluoro-1-bicyclo[1.1.1]pentanyl)-4-methylbenzenesulfonamide
CID 146456826
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
3-(8-aminoimidazo[1,2-a]pyrazin-3-yl)-4-methylbenzenesulfonamide;cyclohexanamine
CID 145425569
3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-N-(2-fluoro-1-bicyclo[1.1.1]pentanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146456825
3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607366
[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-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 126569996

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)NC23C4C5C6C7C2C63C4C57C#N)cc1-c1cnc2c(N)ncnn12.
What is the InChIKey of 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?
The InChIKey is WEVRMBCYRKIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S/c1-8-2-3-9(4-10(8)11-5-25-19-18(24)26-7-27-29(11)19)32(30,31)28-22-15-12-13-14-17(22)21(13,22)16(15)20(12,14)6-23/h2-5,7,12-17,28H,1H3,(H2,24,26,27).
What are the key properties of 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?
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 has a molecular weight of 443.49 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138581141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).