tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride

C129H161Cl6F3N38O17 — CID 159237730

About tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride

tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride (PubChem CID 159237730) has the molecular formula C129H161Cl6F3N38O17 and a molecular weight of 2785.67 g/mol. Its IUPAC name is tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride
• PubChem CID: 159237730
• Molecular Formula: C129H161Cl6F3N38O17
• Molecular Weight: 2785.67 g/mol
• Exact Mass: 2781.10
• IUPAC Name: tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N(C)C)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N(C)CC(=O)OCC)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC(=O)OC)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCCO)n(CCc3ccccc3)c(=O)c21.Cl.Cl.Cl.Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N7O3.C24H28N6O4.C23H29N7O.C23H28N6O3.C18H23ClN6O3.C13H15ClN6O.C2HF3O2.4ClH/c1-4-6-15-32-22-23(29-26(32)31-17-13-27-14-18-31)28-25(30(3)19-21(34)36-5-2)33(24(22)35)16-12-20-10-8-7-9-11-20;1-3-4-13-29-20-21(26-23(29)28-15-11-25-12-16-28)27-24(34-17-19(31)33-2)30(22(20)32)14-10-18-8-6-5-7-9-18;1-4-5-14-29-19-20(26-23(29)28-16-12-24-13-17-28)25-22(27(2)3)30(21(19)31)15-11-18-9-7-6-8-10-18;1-2-3-12-28-19-20(25-22(28)27-14-10-24-11-15-27)26-23(32-17-16-30)29(21(19)31)13-9-18-7-5-4-6-8-18;1-5-6-7-25-12-13(20-15(19)22-14(12)26)21-16(25)23-8-10-24(11-9-23)17(27)28-18(2,3)4;1-2-3-6-20-9-10(16-12(14)18-11(9)21)17-13(20)19-7-4-15-5-8-19;3-2(4,5)1(6)7;;;;/h7-11,27H,5,12-19H2,1-3H3;5-9,25H,10-17H2,1-2H3;6-10,24H,11-17H2,1-3H3;4-8,24,30H,9-17H2,1H3;7-11H2,1-4H3,(H,20,22,26);15H,4-8H2,1H3,(H,16,18,21);(H,6,7);4*1H
• InChIKey: RAPXVELRWRUVOD-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 582.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 51
• Rotatable Bonds: 35
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2785.67
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride?

The IUPAC name of tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride (CID 159237730) is tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride.

What is the SMILES notation for tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride?

The canonical SMILES for tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N(C)C)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N(C)CC(=O)OCC)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC(=O)OC)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCCO)n(CCc3ccccc3)c(=O)c21.Cl.Cl.Cl.Cl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride?

The InChIKey is RAPXVELRWRUVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3.C24H28N6O4.C23H29N7O.C23H28N6O3.C18H23ClN6O3.C13H15ClN6O.C2HF3O2.4ClH/c1-4-6-15-32-22-23(29-26(32)31-17-13-27-14-18-31)28-25(30(3)19-21(34)36-5-2)33(24(22)35)16-12-20-10-8-7-9-11-20;1-3-4-13-29-20-21(26-23(29)28-15-11-25-12-16-28)27-24(34-17-19(31)33-2)30(22(20)32)14-10-18-8-6-5-7-9-18;1-4-5-14-29-19-20(26-23(29)28-16-12-24-13-17-28)25-22(27(2)3)30(21(19)31)15-11-18-9-7-6-8-10-18;1-2-3-12-28-19-20(25-22(28)27-14-10-24-11-15-27)26-23(32-17-16-30)29(21(19)31)13-9-18-7-5-4-6-8-18;1-5-6-7-25-12-13(20-15(19)22-14(12)26)21-16(25)23-8-10-24(11-9-23)17(27)28-18(2,3)4;1-2-3-6-20-9-10(16-12(14)18-11(9)21)17-13(20)19-7-4-15-5-8-19;3-2(4,5)1(6)7;;;;/h7-11,27H,5,12-19H2,1-3H3;5-9,25H,10-17H2,1-2H3;6-10,24H,11-17H2,1-3H3;4-8,24,30H,9-17H2,1H3;7-11H2,1-4H3,(H,20,22,26);15H,4-8H2,1H3,(H,16,18,21);(H,6,7);4*1H.

What are the key properties of tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride?

tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride has a molecular weight of 2785.67 g/mol, XLogP of 8.44, 35 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride is sourced from PubChem (CID 159237730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).