7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C97H118F12N28O15 — CID 158511499

About 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158511499) has the molecular formula C97H118F12N28O15 and a molecular weight of 2144.17 g/mol. Its IUPAC name is 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158511499
• Molecular Formula: C97H118F12N28O15
• Molecular Weight: 2144.17 g/mol
• Exact Mass: 2142.91
• IUPAC Name: 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(N(C)CCc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC(C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCCc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccc(OC)cc3)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/C23H29N7O.C22H31N7O3.C22H27N7O2.C22H27N7O.4C2HF3O2/c1-4-5-14-30-19-20(26-23(30)29-16-12-24-13-17-29)25-22(28(3)21(19)31)27(2)15-11-18-9-7-6-8-10-18;1-4-6-12-29-17-18(25-22(29)27-13-9-23-10-14-27)24-21(26(3)19(17)30)28-11-7-8-16(15-28)20(31)32-5-2;1-4-5-12-29-18-19(26-22(29)28-13-10-23-11-14-28)25-21(27(2)20(18)30)24-15-16-6-8-17(31-3)9-7-16;1-3-4-14-29-18-19(26-22(29)28-15-12-23-13-16-28)25-21(27(2)20(18)30)24-11-10-17-8-6-5-7-9-17;4*3-2(4,5)1(6)7/h6-10,24H,11-17H2,1-3H3;16,23H,5,7-15H2,1-3H3;6-9,23H,10-15H2,1-3H3,(H,24,25);5-9,23H,10-16H2,1-2H3,(H,24,25);4*(H,6,7)
• InChIKey: ISHSMMFWNSURDZ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 487.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2144.17
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158511499) is 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(N(C)CCc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC(C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCCc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccc(OC)cc3)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-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ISHSMMFWNSURDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O.C22H31N7O3.C22H27N7O2.C22H27N7O.4C2HF3O2/c1-4-5-14-30-19-20(26-23(30)29-16-12-24-13-17-29)25-22(28(3)21(19)31)27(2)15-11-18-9-7-6-8-10-18;1-4-6-12-29-17-18(25-22(29)27-13-9-23-10-14-27)24-21(26(3)19(17)30)28-11-7-8-16(15-28)20(31)32-5-2;1-4-5-12-29-18-19(26-22(29)28-13-10-23-11-14-28)25-21(27(2)20(18)30)24-15-16-6-8-17(31-3)9-7-16;1-3-4-14-29-18-19(26-22(29)28-15-12-23-13-16-28)25-21(27(2)20(18)30)24-11-10-17-8-6-5-7-9-17;4*3-2(4,5)1(6)7/h6-10,24H,11-17H2,1-3H3;16,23H,5,7-15H2,1-3H3;6-9,23H,10-15H2,1-3H3,(H,24,25);5-9,23H,10-16H2,1-2H3,(H,24,25);4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2144.17 g/mol, XLogP of 6.52, 23 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158511499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).