3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide

C25H34N8O4S — CID 170351582

IUPAC3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(N2CCOCC2C)c1
InChIInChI=1S/C25H34N8O4S/c1-17-16-36-9-8-32(17)20-10-18(11-22(12-20)38(34,35)27-2)23-14-28-24(26)25(30-23)37-21-13-29-33(15-21)19-4-6-31(3)7-5-19/h10-15,17,19,27H,4-9,16H2,1-3H3,(H2,26,28)
InChIKeyFWJPCTNJFIEHOP-UHFFFAOYSA-N
MW542.67 g/mol
LogP2.11
Rot. Bonds7

About 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide

3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide (PubChem CID 170351582) has the molecular formula C25H34N8O4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide
PubChem CID170351582
Molecular FormulaC25H34N8O4S
Molecular Weight542.67 g/mol
Exact Mass542.24
IUPAC Name3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(N2CCOCC2C)c1
InChIInChI=1S/C25H34N8O4S/c1-17-16-36-9-8-32(17)20-10-18(11-22(12-20)38(34,35)27-2)23-14-28-24(26)25(30-23)37-21-13-29-33(15-21)19-4-6-31(3)7-5-19/h10-15,17,19,27H,4-9,16H2,1-3H3,(H2,26,28)
InChIKeyFWJPCTNJFIEHOP-UHFFFAOYSA-N
XLogP2.11
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide?
The IUPAC name of 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide (CID 170351582) is 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide is CNS(=O)(=O)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(N2CCOCC2C)c1.
What is the InChIKey of 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide?
The InChIKey is FWJPCTNJFIEHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O4S/c1-17-16-36-9-8-32(17)20-10-18(11-22(12-20)38(34,35)27-2)23-14-28-24(26)25(30-23)37-21-13-29-33(15-21)19-4-6-31(3)7-5-19/h10-15,17,19,27H,4-9,16H2,1-3H3,(H2,26,28).
What are the key properties of 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide?
3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide has a molecular weight of 542.67 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide is sourced from PubChem (CID 170351582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).