3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide

C21H22N6O3S — CID 155210277

IUPAC3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CC(CO)(C2)C3)cc1-c1cnc(N)c(-c2ccncn2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-2-3-14(31(29,30)27-21-8-20(9-21,10-21)11-28)6-15(13)17-7-24-19(22)18(26-17)16-4-5-23-12-25-16/h2-7,12,27-28H,8-11H2,1H3,(H2,22,24)/i1D3
InChIKeySJJQHVSOVDIVNY-FIBGUPNXSA-N
MW441.53 g/mol
LogP1.68
Rot. Bonds7

About 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide

3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide (PubChem CID 155210277) has the molecular formula C21H22N6O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide
PubChem CID155210277
Molecular FormulaC21H22N6O3S
Molecular Weight441.53 g/mol
Exact Mass441.17
IUPAC Name3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CC(CO)(C2)C3)cc1-c1cnc(N)c(-c2ccncn2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-2-3-14(31(29,30)27-21-8-20(9-21,10-21)11-28)6-15(13)17-7-24-19(22)18(26-17)16-4-5-23-12-25-16/h2-7,12,27-28H,8-11H2,1H3,(H2,22,24)/i1D3
InChIKeySJJQHVSOVDIVNY-FIBGUPNXSA-N
XLogP1.68
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide?
The IUPAC name of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide (CID 155210277) is 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide.
What is the SMILES notation for 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide?
The canonical SMILES for 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide is [2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CC(CO)(C2)C3)cc1-c1cnc(N)c(-c2ccncn2)n1.
What is the InChIKey of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide?
The InChIKey is SJJQHVSOVDIVNY-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13-2-3-14(31(29,30)27-21-8-20(9-21,10-21)11-28)6-15(13)17-7-24-19(22)18(26-17)16-4-5-23-12-25-16/h2-7,12,27-28H,8-11H2,1H3,(H2,22,24)/i1D3.
What are the key properties of 3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide?
3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 1.68, 7 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-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide is sourced from PubChem (CID 155210277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).