2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)

C98H120F15N29O17 — CID 161484102

About 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)

2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 161484102) has the molecular formula C98H120F15N29O17 and a molecular weight of 2261.19 g/mol. Its IUPAC name is 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161484102
• Molecular Formula: C98H120F15N29O17
• Molecular Weight: 2261.19 g/mol
• Exact Mass: 2259.92
• IUPAC Name: 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(-c3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCC(=O)OCC)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N5O.C19H26N6O3.C17H24N6O.C16H22N6O.C15H20N6O.5C2HF3O2/c1-3-4-15-26-17-18(23-21(26)25-13-9-6-10-14-25)22-19(24(2)20(17)27)16-11-7-5-8-12-16;1-4-6-12-25-15-16(22-19(25)24-10-8-7-9-11-24)21-18(23(3)17(15)27)20-13-14(26)28-5-2;1-5-6-12-23-13-14(18-16(20(2)3)21(4)15(13)24)19-17(23)22-10-8-7-9-11-22;1-4-5-11-22-12-13(18-15(17-2)20(3)14(12)23)19-16(22)21-9-7-6-8-10-21;1-3-4-10-21-11-12(17-14(16)19(2)13(11)22)18-15(21)20-8-6-5-7-9-20;5*3-2(4,5)1(6)7/h5,7-8,11-12H,6,9-10,13-15H2,1-2H3;5,7-13H2,1-3H3,(H,20,21);7-12H2,1-4H3;6-11H2,1-3H3,(H,17,18);5-10H2,1-2H3,(H2,16,17);5*(H,6,7)
• InChIKey: JSYBQSIHJMWLFV-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 545.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 17
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2261.19
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid) (CID 161484102) is 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(-c3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCC(=O)OCC)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.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is JSYBQSIHJMWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C19H26N6O3.C17H24N6O.C16H22N6O.C15H20N6O.5C2HF3O2/c1-3-4-15-26-17-18(23-21(26)25-13-9-6-10-14-25)22-19(24(2)20(17)27)16-11-7-5-8-12-16;1-4-6-12-25-15-16(22-19(25)24-10-8-7-9-11-24)21-18(23(3)17(15)27)20-13-14(26)28-5-2;1-5-6-12-23-13-14(18-16(20(2)3)21(4)15(13)24)19-17(23)22-10-8-7-9-11-22;1-4-5-11-22-12-13(18-15(17-2)20(3)14(12)23)19-16(22)21-9-7-6-8-10-21;1-3-4-10-21-11-12(17-14(16)19(2)13(11)22)18-15(21)20-8-6-5-7-9-20;5*3-2(4,5)1(6)7/h5,7-8,11-12H,6,9-10,13-15H2,1-2H3;5,7-13H2,1-3H3,(H,20,21);7-12H2,1-4H3;6-11H2,1-3H3,(H,17,18);5-10H2,1-2H3,(H2,16,17);5*(H,6,7).

What are the key properties of 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)?

2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2261.19 g/mol, XLogP of 10.22, 17 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperidin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161484102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).