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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid)

C74H84F9N23O13 — CID 162076969

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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 162076969) has the molecular formula C74H84F9N23O13 and a molecular weight of 1674.62 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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 162076969
• Molecular Formula: C74H84F9N23O13
• Molecular Weight: 1674.62 g/mol
• Exact Mass: 1673.65
• 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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: 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(Oc3cccc(NC(C)=O)c3)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
• InChI: InChI=1S/C25H32N8O2.C22H25N7O3.C21H24N8O2.3C2HF3O2/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;1-4-5-11-29-18-19(25-21(29)28-12-9-23-10-13-28)26-22(27(3)20(18)31)32-17-8-6-7-16(14-17)24-15(2)30;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;3*3-2(4,5)1(6)7/h8-11,26H,12-16H2,1-5H3,(H,27,28)(H,30,34);6-8,14,23H,9-13H2,1-3H3,(H,24,30);5-8,23H,9-13H2,1-2H3,(H2,22,30)(H,24,25);3*(H,6,7)
• InChIKey: HRSMAYJBBVVGFY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 450.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1674.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 162076969) 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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid) is 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(Oc3cccc(NC(C)=O)c3)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.

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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HRSMAYJBBVVGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2.C22H25N7O3.C21H24N8O2.3C2HF3O2/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;1-4-5-11-29-18-19(25-21(29)28-12-9-23-10-13-28)26-22(27(3)20(18)31)32-17-8-6-7-16(14-17)24-15(2)30;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;3*3-2(4,5)1(6)7/h8-11,26H,12-16H2,1-5H3,(H,27,28)(H,30,34);6-8,14,23H,9-13H2,1-3H3,(H,24,30);5-8,23H,9-13H2,1-2H3,(H2,22,30)(H,24,25);3*(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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1674.62 g/mol, XLogP of 5.45, 15 rotatable bonds, 11 hydrogen bond donors, and 30 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;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162076969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).