3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

C26H33N5O5S — CID 126570031

IUPAC3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2ccc(OC3CCOCC3)nc2)n1
InChIInChI=1S/C26H33N5O5S/c1-17-4-6-20(37(33,34)30-11-10-26(2,3)32)14-21(17)22-16-29-25(27)24(31-22)18-5-7-23(28-15-18)36-19-8-12-35-13-9-19/h4-7,14-16,19,30,32H,8-13H2,1-3H3,(H2,27,29)
InChIKeyATWLNBJLTURMPH-UHFFFAOYSA-N
MW527.65 g/mol
LogP3.09
Rot. Bonds9

About 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 126570031) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID126570031
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2ccc(OC3CCOCC3)nc2)n1
InChIInChI=1S/C26H33N5O5S/c1-17-4-6-20(37(33,34)30-11-10-26(2,3)32)14-21(17)22-16-29-25(27)24(31-22)18-5-7-23(28-15-18)36-19-8-12-35-13-9-19/h4-7,14-16,19,30,32H,8-13H2,1-3H3,(H2,27,29)
InChIKeyATWLNBJLTURMPH-UHFFFAOYSA-N
XLogP3.09
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 118470797
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470319
3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 126569975
3-[5-amino-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 135134432
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
CID 126512423
3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane
CID 161344874
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 162074354
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide
CID 118470369
3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 118470135
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 118470485
3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
CID 118470462
3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2R)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 126570018

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (CID 126570031) is 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2ccc(OC3CCOCC3)nc2)n1.
What is the InChIKey of 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is ATWLNBJLTURMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-17-4-6-20(37(33,34)30-11-10-26(2,3)32)14-21(17)22-16-29-25(27)24(31-22)18-5-7-23(28-15-18)36-19-8-12-35-13-9-19/h4-7,14-16,19,30,32H,8-13H2,1-3H3,(H2,27,29).
What are the key properties of 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 527.65 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 126570031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).