3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C28H34N6O3S — CID 118608752

IUPAC3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCC1C(=O)N(C)c2cnc(Nc3cccc(S(=O)(=O)NC4CCN(C)CC4)c3)cc2N1Cc1ccccc1
InChIInChI=1S/C28H34N6O3S/c1-20-28(35)33(3)26-18-29-27(17-25(26)34(20)19-21-8-5-4-6-9-21)30-23-10-7-11-24(16-23)38(36,37)31-22-12-14-32(2)15-13-22/h4-11,16-18,20,22,31H,12-15,19H2,1-3H3,(H,29,30)
InChIKeyKWSUHPKXXLDJOS-UHFFFAOYSA-N
MW534.69 g/mol
LogP3.57
Rot. Bonds7

About 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 118608752) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID118608752
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCC1C(=O)N(C)c2cnc(Nc3cccc(S(=O)(=O)NC4CCN(C)CC4)c3)cc2N1Cc1ccccc1
InChIInChI=1S/C28H34N6O3S/c1-20-28(35)33(3)26-18-29-27(17-25(26)34(20)19-21-8-5-4-6-9-21)30-23-10-7-11-24(16-23)38(36,37)31-22-12-14-32(2)15-13-22/h4-11,16-18,20,22,31H,12-15,19H2,1-3H3,(H,29,30)
InChIKeyKWSUHPKXXLDJOS-UHFFFAOYSA-N
XLogP3.57
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 118608752) is 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CC1C(=O)N(C)c2cnc(Nc3cccc(S(=O)(=O)NC4CCN(C)CC4)c3)cc2N1Cc1ccccc1.
What is the InChIKey of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is KWSUHPKXXLDJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-20-28(35)33(3)26-18-29-27(17-25(26)34(20)19-21-8-5-4-6-9-21)30-23-10-7-11-24(16-23)38(36,37)31-22-12-14-32(2)15-13-22/h4-11,16-18,20,22,31H,12-15,19H2,1-3H3,(H,29,30).
What are the key properties of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 534.69 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 118608752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).