3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

C20H26N6O3S — CID 126577433

IUPAC3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIInChI=1S/C20H26N6O3S/c1-12-6-7-14(30(28,29)23-11-20(3,4)27)8-15(12)17-9-22-19(21)18(24-17)16-10-26(5)25-13(16)2/h6-10,23,27H,11H2,1-5H3,(H2,21,22)
InChIKeyBCKQIDIXDOCRCK-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.79
Rot. Bonds6

About 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 126577433) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID126577433
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIInChI=1S/C20H26N6O3S/c1-12-6-7-14(30(28,29)23-11-20(3,4)27)8-15(12)17-9-22-19(21)18(24-17)16-10-26(5)25-13(16)2/h6-10,23,27H,11H2,1-5H3,(H2,21,22)
InChIKeyBCKQIDIXDOCRCK-UHFFFAOYSA-N
XLogP1.79
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US9156811, Ddd85624
CID 57393582
US9156811, Ddd87763
CID 58561340
US10112926, Example 60
CID 118470060
US10112926, Example 4.4
CID 118470198
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470236
3-[5-amino-6-(2-methyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470300
US10112926, Example 61
CID 118470391
3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470474
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470524
4-[[[2-[[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 145900919
US9156811, Ddd87748
CID 58561108
US9156811, Ddd86213
CID 58561184

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (CID 126577433) is 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1.
What is the InChIKey of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is BCKQIDIXDOCRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-12-6-7-14(30(28,29)23-11-20(3,4)27)8-15(12)17-9-22-19(21)18(24-17)16-10-26(5)25-13(16)2/h6-10,23,27H,11H2,1-5H3,(H2,21,22).
What are the key properties of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 126577433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).