tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)

C87H95Cl4F9N26O24 — CID 157366697

About tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)

tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157366697) has the molecular formula C87H95Cl4F9N26O24 and a molecular weight of 2201.67 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 157366697
• Molecular Formula: C87H95Cl4F9N26O24
• Molecular Weight: 2201.67 g/mol
• Exact Mass: 2198.56
• IUPAC Name: tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2Cl)n(CC(=O)O)c1=O.Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2Cl)n(CC(N)=O)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(CC(=O)O)c1=O.NC(=O)Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28ClN7O5.C23H27ClN6O6.C18H19ClN6O4.C17H18ClN7O3.3C2HF3O2/c1-23(2,3)36-22(35)29-11-9-28(10-12-29)20-26-18-17(31(20)15-8-6-5-7-14(15)24)19(33)27(4)21(34)30(18)13-16(25)32;1-23(2,3)36-22(35)28-11-9-27(10-12-28)20-25-18-17(30(20)15-8-6-5-7-14(15)24)19(33)26(4)21(34)29(18)13-16(31)32;1-22-16(28)14-15(24(18(22)29)10-13(26)27)21-17(23-8-6-20-7-9-23)25(14)12-5-3-2-4-11(12)19;18-10-3-1-2-4-11(10)25-13-14(21-16(25)23-7-5-20-6-8-23)24(9-12(19)26)17(28)22-15(13)27;3*3-2(4,5)1(6)7/h5-8H,9-13H2,1-4H3,(H2,25,32);5-8H,9-13H2,1-4H3,(H,31,32);2-5,20H,6-10H2,1H3,(H,26,27);1-4,20H,5-9H2,(H2,19,26)(H,22,27,28);3*(H,6,7)
• InChIKey: FSWPPFFBIMERFS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 626.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 16
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) (CID 157366697) is tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) is Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2Cl)n(CC(=O)O)c1=O.Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2Cl)n(CC(N)=O)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(CC(=O)O)c1=O.NC(=O)Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is FSWPPFFBIMERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O5.C23H27ClN6O6.C18H19ClN6O4.C17H18ClN7O3.3C2HF3O2/c1-23(2,3)36-22(35)29-11-9-28(10-12-29)20-26-18-17(31(20)15-8-6-5-7-14(15)24)19(33)27(4)21(34)30(18)13-16(25)32;1-23(2,3)36-22(35)28-11-9-27(10-12-28)20-25-18-17(30(20)15-8-6-5-7-14(15)24)19(33)26(4)21(34)29(18)13-16(31)32;1-22-16(28)14-15(24(18(22)29)10-13(26)27)21-17(23-8-6-20-7-9-23)25(14)12-5-3-2-4-11(12)19;18-10-3-1-2-4-11(10)25-13-14(21-16(25)23-7-5-20-6-8-23)24(9-12(19)26)17(28)22-15(13)27;3*3-2(4,5)1(6)7/h5-8H,9-13H2,1-4H3,(H2,25,32);5-8H,9-13H2,1-4H3,(H,31,32);2-5,20H,6-10H2,1H3,(H,26,27);1-4,20H,5-9H2,(H2,19,26)(H,22,27,28);3*(H,6,7).

What are the key properties of tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid)?

tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2201.67 g/mol, XLogP of 4.12, 16 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(2-amino-2-oxoethyl)-7-(2-chlorophenyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetamide;2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;2-[7-(2-chlorophenyl)-1-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,6-dioxopurin-3-yl]acetic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157366697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).