4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C19H16N6O7S — CID 169331614

About 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 169331614) has the molecular formula C19H16N6O7S and a molecular weight of 472.44 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
• PubChem CID: 169331614
• Molecular Formula: C19H16N6O7S
• Molecular Weight: 472.44 g/mol
• Exact Mass: 472.08
• IUPAC Name: 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
• SMILES: COc1ncnc(NS(=O)(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)c1OC
• InChI: InChI=1S/C19H16N6O7S/c1-31-14-16(21-8-22-19(14)32-2)24-33(29,30)10-5-3-9(4-6-10)25-12(26)7-11-13(15(25)20)18(28)23-17(11)27/h3-8H,20H2,1-2H3,(H,21,22,24)(H,23,27,28)
• InChIKey: SGTKLUBFOBVIGC-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 184.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?

The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 169331614) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?

The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1ncnc(NS(=O)(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)c1OC.

What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?

The InChIKey is SGTKLUBFOBVIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O7S/c1-31-14-16(21-8-22-19(14)32-2)24-33(29,30)10-5-3-9(4-6-10)25-12(26)7-11-13(15(25)20)18(28)23-17(11)27/h3-8H,20H2,1-2H3,(H,21,22,24)(H,23,27,28).

What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 472.44 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 169331614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).