1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide

C25H27N7O4S — CID 58981006

About 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide

1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide (PubChem CID 58981006) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide
• PubChem CID: 58981006
• Molecular Formula: C25H27N7O4S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3nc(S(N)(=O)=O)cn3C)n(Cc3cccc4ccccc34)nc21
• InChI: InChI=1S/C25H27N7O4S/c1-15(2)12-31-22-20(24(33)30(4)25(31)34)21(23-27-19(14-29(23)3)37(26,35)36)32(28-22)13-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,14-15H,12-13H2,1-4H3,(H2,26,35,36)
• InChIKey: PKGUSEVMKDEJEP-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 139.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide?

The IUPAC name of 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide (CID 58981006) is 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide.

What is the SMILES notation for 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide?

The canonical SMILES for 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3nc(S(N)(=O)=O)cn3C)n(Cc3cccc4ccccc34)nc21.

What is the InChIKey of 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide?

The InChIKey is PKGUSEVMKDEJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-15(2)12-31-22-20(24(33)30(4)25(31)34)21(23-27-19(14-29(23)3)37(26,35)36)32(28-22)13-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,14-15H,12-13H2,1-4H3,(H2,26,35,36).

What are the key properties of 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide?

1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide has a molecular weight of 521.60 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide is sourced from PubChem (CID 58981006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).