N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide

C25H24N6O6S — CID 98083738

About N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 98083738) has the molecular formula C25H24N6O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide
• PubChem CID: 98083738
• Molecular Formula: C25H24N6O6S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.15
• IUPAC Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(N3CC4=C(C3=O)[C@@H](c3ccccc3)NC(=O)N4C)cc2)nc(OC)n1
• InChI: InChI=1S/C25H24N6O6S/c1-30-18-14-31(23(32)21(18)22(28-25(30)33)15-7-5-4-6-8-15)16-9-11-17(12-10-16)38(34,35)29-19-13-20(36-2)27-24(26-19)37-3/h4-13,22H,14H2,1-3H3,(H,28,33)(H,26,27,29)/t22-/m1/s1
• InChIKey: BKBGFRQXIVWVTG-JOCHJYFZSA-N
• XLogP: 2.29
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?

The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide (CID 98083738) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide.

What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?

The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(N3CC4=C(C3=O)[C@@H](c3ccccc3)NC(=O)N4C)cc2)nc(OC)n1.

What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?

The InChIKey is BKBGFRQXIVWVTG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N6O6S/c1-30-18-14-31(23(32)21(18)22(28-25(30)33)15-7-5-4-6-8-15)16-9-11-17(12-10-16)38(34,35)29-19-13-20(36-2)27-24(26-19)37-3/h4-13,22H,14H2,1-3H3,(H,28,33)(H,26,27,29)/t22-/m1/s1.

What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 536.57 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 98083738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).