2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C85H116ClF3N26O14Si2 — CID 158911091

About 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 158911091) has the molecular formula C85H116ClF3N26O14Si2 and a molecular weight of 1874.65 g/mol. Its IUPAC name is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
• PubChem CID: 158911091
• Molecular Formula: C85H116ClF3N26O14Si2
• Molecular Weight: 1874.65 g/mol
• Exact Mass: 1872.83
• IUPAC Name: 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
• SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)Cl)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC(=O)O)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O
• InChI: InChI=1S/C27H31F3N8O3.C22H34N6O5Si.C20H32N6O3Si.C16H19ClN6O3/c1-3-8-37-24-22(25(40)38(9-4-2)26(37)41)32-23(33-24)18-15-31-36(16-18)17-21(39)35-12-10-34(11-13-35)20-7-5-6-19(14-20)27(28,29)30;1-6-8-26-20-18(21(31)27(9-7-2)22(26)32)28(15-33-10-11-34(3,4)5)19(24-20)16-12-23-25(13-16)14-17(29)30;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;1-3-5-22-14-12(15(25)23(6-4-2)16(22)26)19-13(20-14)10-7-18-21(8-10)9-11(17)24/h5-7,14-16H,3-4,8-13,17H2,1-2H3,(H,32,33);12-13H,6-11,14-15H2,1-5H3,(H,29,30);12-13H,6-11,14H2,1-5H3,(H,21,22);7-8H,3-6,9H2,1-2H3,(H,19,20)
• InChIKey: JGQTYXYPWAOLPK-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 447.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.65
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 158911091) is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

What is the SMILES notation for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The canonical SMILES for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)Cl)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC(=O)O)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.

What is the InChIKey of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The InChIKey is JGQTYXYPWAOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O3.C22H34N6O5Si.C20H32N6O3Si.C16H19ClN6O3/c1-3-8-37-24-22(25(40)38(9-4-2)26(37)41)32-23(33-24)18-15-31-36(16-18)17-21(39)35-12-10-34(11-13-35)20-7-5-6-19(14-20)27(28,29)30;1-6-8-26-20-18(21(31)27(9-7-2)22(26)32)28(15-33-10-11-34(3,4)5)19(24-20)16-12-23-25(13-16)14-17(29)30;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;1-3-5-22-14-12(15(25)23(6-4-2)16(22)26)19-13(20-14)10-7-18-21(8-10)9-11(17)24/h5-7,14-16H,3-4,8-13,17H2,1-2H3,(H,32,33);12-13H,6-11,14-15H2,1-5H3,(H,29,30);12-13H,6-11,14H2,1-5H3,(H,21,22);7-8H,3-6,9H2,1-2H3,(H,19,20).

What are the key properties of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 1874.65 g/mol, XLogP of 9.59, 37 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride;2-[4-[2,6-dioxo-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purin-8-yl]pyrazol-1-yl]acetic acid;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 158911091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).