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

C66H65Cl3F9N19O17 — CID 159168218

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

2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159168218) has the molecular formula C66H65Cl3F9N19O17 and a molecular weight of 1673.70 g/mol. Its IUPAC name is 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(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]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 159168218
• Molecular Formula: C66H65Cl3F9N19O17
• Molecular Weight: 1673.70 g/mol
• Exact Mass: 1671.37
• IUPAC Name: 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(CC(N)=O)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl
• InChI: InChI=1S/C25H25ClN6O4.C18H20ClN7O3.C17H17ClN6O4.3C2HF3O2/c26-18-8-4-5-9-19(18)32-21-22(28-24(32)29-14-11-27-12-15-29)31(16-20(33)34)25(36)30(23(21)35)13-10-17-6-2-1-3-7-17;1-23-16(28)14-15(25(18(23)29)10-13(20)27)22-17(24-8-6-21-7-9-24)26(14)12-5-3-2-4-11(12)19;18-10-3-1-2-4-11(10)24-13-14(20-16(24)22-7-5-19-6-8-22)23(9-12(25)26)17(28)21-15(13)27;3*3-2(4,5)1(6)7/h1-9,27H,10-16H2,(H,33,34);2-5,21H,6-10H2,1H3,(H2,20,27);1-4,19H,5-9H2,(H,25,26)(H,21,27,28);3*(H,6,7)
• InChIKey: PHLQYNWQTLNPLC-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 471.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.70
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

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]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(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]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 159168218) is 2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(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]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(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]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(CC(N)=O)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.

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

The InChIKey is PHLQYNWQTLNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4.C18H20ClN7O3.C17H17ClN6O4.3C2HF3O2/c26-18-8-4-5-9-19(18)32-21-22(28-24(32)29-14-11-27-12-15-29)31(16-20(33)34)25(36)30(23(21)35)13-10-17-6-2-1-3-7-17;1-23-16(28)14-15(25(18(23)29)10-13(20)27)22-17(24-8-6-21-7-9-24)26(14)12-5-3-2-4-11(12)19;18-10-3-1-2-4-11(10)24-13-14(20-16(24)22-7-5-19-6-8-22)23(9-12(25)26)17(28)21-15(13)27;3*3-2(4,5)1(6)7/h1-9,27H,10-16H2,(H,33,34);2-5,21H,6-10H2,1H3,(H2,20,27);1-4,19H,5-9H2,(H,25,26)(H,21,27,28);3*(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]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?

2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1673.70 g/mol, XLogP of 3.10, 15 rotatable bonds, 10 hydrogen bond donors, and 29 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]acetic acid;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159168218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).