3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

C30H27FN4O4 — CID 69434017

About 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 69434017) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
• PubChem CID: 69434017
• Molecular Formula: C30H27FN4O4
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.20
• IUPAC Name: 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccccc3-c3ccc(F)cc3)nc21
• InChI: InChI=1S/C30H27FN4O4/c1-18(2)16-34-27-25(28(36)33(3)30(34)39)26(20-8-6-9-21(15-20)29(37)38)35(32-27)17-22-7-4-5-10-24(22)19-11-13-23(31)14-12-19/h4-15,18H,16-17H2,1-3H3,(H,37,38)
• InChIKey: VCYJIMQNKMGQQB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?

The IUPAC name of 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (CID 69434017) is 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?

The canonical SMILES for 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccccc3-c3ccc(F)cc3)nc21.

What is the InChIKey of 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?

The InChIKey is VCYJIMQNKMGQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c1-18(2)16-34-27-25(28(36)33(3)30(34)39)26(20-8-6-9-21(15-20)29(37)38)35(32-27)17-22-7-4-5-10-24(22)19-11-13-23(31)14-12-19/h4-15,18H,16-17H2,1-3H3,(H,37,38).

What are the key properties of 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?

3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 526.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 69434017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).