2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid

C27H27ClF3N7O5 — CID 22029421

About 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid

2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 22029421) has the molecular formula C27H27ClF3N7O5 and a molecular weight of 622.00 g/mol. Its IUPAC name is 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22029421
• Molecular Formula: C27H27ClF3N7O5
• Molecular Weight: 622.00 g/mol
• Exact Mass: 621.17
• IUPAC Name: 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26ClN7O3.C2HF3O2/c26-18-8-4-5-9-19(18)33-21-22(29-24(33)30-14-11-28-12-15-30)32(16-20(27)34)25(36)31(23(21)35)13-10-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,28H,10-16H2,(H2,27,34);(H,6,7)
• InChIKey: NMGLWPIZZZLHIZ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 157.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.00
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid (CID 22029421) is 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid is NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is NMGLWPIZZZLHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O3.C2HF3O2/c26-18-8-4-5-9-19(18)33-21-22(29-24(33)30-14-11-28-12-15-30)32(16-20(27)34)25(36)31(23(21)35)13-10-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,28H,10-16H2,(H2,27,34);(H,6,7).

What are the key properties of 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid?

2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 622.00 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).