7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C101H106F19N27O18 — CID 159931302

About 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159931302) has the molecular formula C101H106F19N27O18 and a molecular weight of 2347.09 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159931302
• Molecular Formula: C101H106F19N27O18
• Molecular Weight: 2347.09 g/mol
• Exact Mass: 2345.79
• IUPAC Name: 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3c(F)c(F)c(F)c(F)c3F)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3c(F)cccc3F)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)N4CCCC4)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)NCCN3CCCCC3)n(C)c(=O)c21.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
• InChI: InChI=1S/C28H36N8O3.C25H29N7O3.C20H17F5N6O2.C20H20F2N6O2.4C2HF3O2/c1-3-4-17-36-23-24(31-27(36)35-19-12-29-13-20-35)32-28(33(2)26(23)38)39-22-11-7-6-10-21(22)25(37)30-14-18-34-15-8-5-9-16-34;1-3-4-15-32-20-21(27-24(32)31-16-11-26-12-17-31)28-25(29(2)23(20)34)35-19-9-7-18(8-10-19)22(33)30-13-5-6-14-30;1-3-4-7-31-15-17(27-19(31)30-8-5-26-6-9-30)28-20(29(2)18(15)32)33-16-13(24)11(22)10(21)12(23)14(16)25;1-3-4-10-28-15-17(24-19(28)27-11-8-23-9-12-27)25-20(26(2)18(15)29)30-16-13(21)6-5-7-14(16)22;4*3-2(4,5)1(6)7/h6-7,10-11,29H,5,8-9,12-20H2,1-2H3,(H,30,37);7-10,26H,5-6,11-17H2,1-2H3;26H,5-9H2,1-2H3;5-7,23H,8-12H2,1-2H3;4*(H,6,7)
• InChIKey: OFOSCTKBTNHTBC-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 510.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.09
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159931302) is 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3c(F)c(F)c(F)c(F)c3F)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3c(F)cccc3F)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)N4CCCC4)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)NCCN3CCCCC3)n(C)c(=O)c21.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 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OFOSCTKBTNHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3.C25H29N7O3.C20H17F5N6O2.C20H20F2N6O2.4C2HF3O2/c1-3-4-17-36-23-24(31-27(36)35-19-12-29-13-20-35)32-28(33(2)26(23)38)39-22-11-7-6-10-21(22)25(37)30-14-18-34-15-8-5-9-16-34;1-3-4-15-32-20-21(27-24(32)31-16-11-26-12-17-31)28-25(29(2)23(20)34)35-19-9-7-18(8-10-19)22(33)30-13-5-6-14-30;1-3-4-7-31-15-17(27-19(31)30-8-5-26-6-9-30)28-20(29(2)18(15)32)33-16-13(24)11(22)10(21)12(23)14(16)25;1-3-4-10-28-15-17(24-19(28)27-11-8-23-9-12-27)25-20(26(2)18(15)29)30-16-13(21)6-5-7-14(16)22;4*3-2(4,5)1(6)7/h6-7,10-11,29H,5,8-9,12-20H2,1-2H3,(H,30,37);7-10,26H,5-6,11-17H2,1-2H3;26H,5-9H2,1-2H3;5-7,23H,8-12H2,1-2H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2347.09 g/mol, XLogP of 9.38, 21 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159931302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).