N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)

C94H105F12N33O17 — CID 158821281

About N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)

N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158821281) has the molecular formula C94H105F12N33O17 and a molecular weight of 2197.06 g/mol. Its IUPAC name is N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158821281
• Molecular Formula: C94H105F12N33O17
• Molecular Weight: 2197.06 g/mol
• Exact Mass: 2195.82
• IUPAC Name: N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccc(C(N)=O)cn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3C(=O)NC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccnc3C(N)=O)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/C25H32N8O2.C21H24N8O2.C20H23N9O2.C20H22N8O3.4C2HF3O2/c1-6-7-14-33-19-20(29-24(33)32-15-12-26-13-16-32)28-23(31(5)22(19)35)27-18-11-9-8-10-17(18)21(34)30-25(2,3)4;1-3-4-11-29-16-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(16)31)24-15-8-6-5-7-14(15)17(22)30;1-3-4-9-29-15-17(26-20(29)28-10-7-22-8-11-28)25-19(27(2)18(15)31)24-14-6-5-13(12-23-14)16(21)30;1-3-4-10-28-15-17(24-19(28)27-11-8-22-9-12-27)25-20(26(2)18(15)30)31-13-6-5-7-23-14(13)16(21)29;4*3-2(4,5)1(6)7/h8-11,26H,12-16H2,1-5H3,(H,27,28)(H,30,34);5-8,23H,9-13H2,1-2H3,(H2,22,30)(H,24,25);5-6,12,22H,7-11H2,1-2H3,(H2,21,30)(H,23,24,25);5-7,22H,8-12H2,1-2H3,(H2,21,29);4*(H,6,7)
• InChIKey: HNWZZYXBPAFSOB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 650.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 20
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2197.06
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 158821281) is N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccc(C(N)=O)cn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3C(=O)NC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccnc3C(N)=O)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 N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is HNWZZYXBPAFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2.C21H24N8O2.C20H23N9O2.C20H22N8O3.4C2HF3O2/c1-6-7-14-33-19-20(29-24(33)32-15-12-26-13-16-32)28-23(31(5)22(19)35)27-18-11-9-8-10-17(18)21(34)30-25(2,3)4;1-3-4-11-29-16-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(16)31)24-15-8-6-5-7-14(15)17(22)30;1-3-4-9-29-15-17(26-20(29)28-10-7-22-8-11-28)25-19(27(2)18(15)31)24-14-6-5-13(12-23-14)16(21)30;1-3-4-10-28-15-17(24-19(28)27-11-8-22-9-12-27)25-20(26(2)18(15)30)31-13-6-5-7-23-14(13)16(21)29;4*3-2(4,5)1(6)7/h8-11,26H,12-16H2,1-5H3,(H,27,28)(H,30,34);5-8,23H,9-13H2,1-2H3,(H2,22,30)(H,24,25);5-6,12,22H,7-11H2,1-2H3,(H2,21,30)(H,23,24,25);5-7,22H,8-12H2,1-2H3,(H2,21,29);4*(H,6,7).

What are the key properties of N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2197.06 g/mol, XLogP of 4.42, 20 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158821281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).