4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid

C24H27N7O6 — CID 135443359

About 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid

4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid (PubChem CID 135443359) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid
• PubChem CID: 135443359
• Molecular Formula: C24H27N7O6
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.20
• IUPAC Name: 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid
• SMILES: CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)O)cc4)nn3C)nc2n(CCC)c1=O
• InChI: InChI=1S/C24H27N7O6/c1-4-10-30-21-19(22(33)31(11-5-2)24(30)36)26-20(27-21)16-12-18(28-29(16)3)37-13-17(32)25-15-8-6-14(7-9-15)23(34)35/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)(H,34,35)
• InChIKey: JTHIYDNBNYRAEL-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 166.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid (CID 135443359) is 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)O)cc4)nn3C)nc2n(CCC)c1=O.

What is the InChIKey of 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid?

The InChIKey is JTHIYDNBNYRAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O6/c1-4-10-30-21-19(22(33)31(11-5-2)24(30)36)26-20(27-21)16-12-18(28-29(16)3)37-13-17(32)25-15-8-6-14(7-9-15)23(34)35/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)(H,34,35).

What are the key properties of 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid?

4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid has a molecular weight of 509.52 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 135443359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).