2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)

C87H88Cl4F12N26O19 — CID 160656564

IUPAC2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(C)c1=O.Cn1c(=O)n(CC#N)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(CCc2ccccc2)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.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN6O2.C19H21ClN6O4.C18H20ClN7O3.C18H18ClN7O2.4C2HF3O2/c1-28-21-20(22(32)30(24(28)33)14-11-17-7-3-2-4-8-17)31(19-10-6-5-9-18(19)25)23(27-21)29-15-12-26-13-16-29;1-23-16-15(17(28)25(19(23)29)11-14(27)30-2)26(13-6-4-3-5-12(13)20)18(22-16)24-9-7-21-8-10-24;1-23-15-14(16(28)25(18(23)29)10-13(20)27)26(12-5-3-2-4-11(12)19)17(22-15)24-8-6-21-7-9-24;1-23-15-14(16(27)25(9-6-20)18(23)28)26(13-5-3-2-4-12(13)19)17(22-15)24-10-7-21-8-11-24;4*3-2(4,5)1(6)7/h2-10,26H,11-16H2,1H3;3-6,21H,7-11H2,1-2H3;2-5,21H,6-10H2,1H3,(H2,20,27);2-5,21H,7-11H2,1H3;4*(H,6,7)
InChIKeyJSYGBTKHHXRAGA-UHFFFAOYSA-N
MW2171.61 g/mol
LogP4.75
Rot. Bonds16

About 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)

2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160656564) has the molecular formula C87H88Cl4F12N26O19 and a molecular weight of 2171.61 g/mol. Its IUPAC name is 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID160656564
Molecular FormulaC87H88Cl4F12N26O19
Molecular Weight2171.61 g/mol
Exact Mass2168.53
IUPAC Name2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(C)c1=O.Cn1c(=O)n(CC#N)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(CCc2ccccc2)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.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN6O2.C19H21ClN6O4.C18H20ClN7O3.C18H18ClN7O2.4C2HF3O2/c1-28-21-20(22(32)30(24(28)33)14-11-17-7-3-2-4-8-17)31(19-10-6-5-9-18(19)25)23(27-21)29-15-12-26-13-16-29;1-23-16-15(17(28)25(19(23)29)11-14(27)30-2)26(13-6-4-3-5-12(13)20)18(22-16)24-9-7-21-8-10-24;1-23-15-14(16(28)25(18(23)29)10-13(20)27)26(12-5-3-2-4-11(12)19)17(22-15)24-8-6-21-7-9-24;1-23-15-14(16(27)25(9-6-20)18(23)28)26(13-5-3-2-4-12(13)19)17(22-15)24-10-7-21-8-11-24;4*3-2(4,5)1(6)7/h2-10,26H,11-16H2,1H3;3-6,21H,7-11H2,1-2H3;2-5,21H,6-10H2,1H3,(H2,20,27);2-5,21H,7-11H2,1H3;4*(H,6,7)
InChIKeyJSYGBTKHHXRAGA-UHFFFAOYSA-N
XLogP4.75
TPSA550.74 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds16
Heavy Atoms148
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002171.61
LogP ≤ 54.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Analyze 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid) (CID 160656564) is 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid) is COC(=O)Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2Cl)n(C)c1=O.Cn1c(=O)n(CC#N)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(CCc2ccccc2)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.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is JSYGBTKHHXRAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2.C19H21ClN6O4.C18H20ClN7O3.C18H18ClN7O2.4C2HF3O2/c1-28-21-20(22(32)30(24(28)33)14-11-17-7-3-2-4-8-17)31(19-10-6-5-9-18(19)25)23(27-21)29-15-12-26-13-16-29;1-23-16-15(17(28)25(19(23)29)11-14(27)30-2)26(13-6-4-3-5-12(13)20)18(22-16)24-9-7-21-8-10-24;1-23-15-14(16(28)25(18(23)29)10-13(20)27)26(12-5-3-2-4-11(12)19)17(22-15)24-8-6-21-7-9-24;1-23-15-14(16(27)25(9-6-20)18(23)28)26(13-5-3-2-4-12(13)19)17(22-15)24-10-7-21-8-11-24;4*3-2(4,5)1(6)7/h2-10,26H,11-16H2,1H3;3-6,21H,7-11H2,1-2H3;2-5,21H,6-10H2,1H3,(H2,20,27);2-5,21H,7-11H2,1H3;4*(H,6,7).
What are the key properties of 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid)?
2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2171.61 g/mol, XLogP of 4.75, 16 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-chlorophenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160656564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).