N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide

C28H33N7O3S — CID 166983018

IUPACN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N7O3S/c1-19-13-21(14-20(2)25(19)16-32-39(36,37)24-7-5-4-6-8-24)26-17-30-27(29)28(33-26)38-23-15-31-35(18-23)22-9-11-34(3)12-10-22/h4-8,13-15,17-18,22,32H,9-12,16H2,1-3H3,(H2,29,30)
InChIKeyDTWBDGWXYCHYBX-UHFFFAOYSA-N
MW547.69 g/mol
LogP4.08
Rot. Bonds8

About N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide

N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide (PubChem CID 166983018) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide
PubChem CID166983018
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC NameN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N7O3S/c1-19-13-21(14-20(2)25(19)16-32-39(36,37)24-7-5-4-6-8-24)26-17-30-27(29)28(33-26)38-23-15-31-35(18-23)22-9-11-34(3)12-10-22/h4-8,13-15,17-18,22,32H,9-12,16H2,1-3H3,(H2,29,30)
InChIKeyDTWBDGWXYCHYBX-UHFFFAOYSA-N
XLogP4.08
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide (CID 166983018) is N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide?
The InChIKey is DTWBDGWXYCHYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-19-13-21(14-20(2)25(19)16-32-39(36,37)24-7-5-4-6-8-24)26-17-30-27(29)28(33-26)38-23-15-31-35(18-23)22-9-11-34(3)12-10-22/h4-8,13-15,17-18,22,32H,9-12,16H2,1-3H3,(H2,29,30).
What are the key properties of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide?
N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide has a molecular weight of 547.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 166983018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).