3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

C21H22N6O3S — CID 164607375

IUPAC3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CCC(O)(C2)C3)cc1-c1cnc(N)c(-c2ccncn2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-2-3-14(31(29,30)27-20-5-6-21(28,10-20)11-20)8-15(13)17-9-24-19(22)18(26-17)16-4-7-23-12-25-16/h2-4,7-9,12,27-28H,5-6,10-11H2,1H3,(H2,22,24)
InChIKeySXZWGPPISDMXJD-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.83
Rot. Bonds5

About 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (PubChem CID 164607375) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
PubChem CID164607375
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CCC(O)(C2)C3)cc1-c1cnc(N)c(-c2ccncn2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-2-3-14(31(29,30)27-20-5-6-21(28,10-20)11-20)8-15(13)17-9-24-19(22)18(26-17)16-4-7-23-12-25-16/h2-4,7-9,12,27-28H,5-6,10-11H2,1H3,(H2,22,24)
InChIKeySXZWGPPISDMXJD-UHFFFAOYSA-N
XLogP1.83
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide
CID 155210277
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
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607362
[4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
CID 155210361
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide
CID 155210333
3-[5-amino-6-(1-methyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155210272
2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate
CID 155210381
N-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]acetamide;2,2,2-trifluoroacetic acid
CID 155210391
[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate
CID 142611466
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-(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-[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

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (CID 164607375) is 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC23CCC(O)(C2)C3)cc1-c1cnc(N)c(-c2ccncn2)n1.
What is the InChIKey of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The InChIKey is SXZWGPPISDMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13-2-3-14(31(29,30)27-20-5-6-21(28,10-20)11-20)8-15(13)17-9-24-19(22)18(26-17)16-4-7-23-12-25-16/h2-4,7-9,12,27-28H,5-6,10-11H2,1H3,(H2,22,24).
What are the key properties of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 164607375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).