2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)

C104H125F15N30O17 — CID 160524031

IUPAC2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CCCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CCc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Cc3ccccc3)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
InChIInChI=1S/C22H26N6O.C21H24N6O.C18H24N6O3.C18H26N6O.C15H20N6O.5C2HF3O2/c1-3-4-14-28-19-20(25-22(28)27-15-12-23-13-16-27)24-18(26(2)21(19)29)11-10-17-8-6-5-7-9-17;1-3-4-12-27-18-19(24-21(27)26-13-10-22-11-14-26)23-17(25(2)20(18)28)15-16-8-6-5-7-9-16;1-4-6-9-24-15-16(21-18(24)23-10-7-19-8-11-23)20-13(22(3)17(15)26)12-14(25)27-5-2;1-4-6-8-14-20-16-15(17(25)22(14)3)24(11-7-5-2)18(21-16)23-12-9-19-10-13-23;1-4-5-8-21-12-13(17-11(2)19(3)14(12)22)18-15(21)20-9-6-16-7-10-20;5*3-2(4,5)1(6)7/h5-9,23H,10-16H2,1-2H3;5-9,22H,10-15H2,1-2H3;19H,5,7-12H2,1-3H3;19H,4,6,8-13H2,1-3H3;16H,6-10H2,1-3H3;5*(H,6,7)
InChIKeyMXKAQBSAMRUVIV-UHFFFAOYSA-N
MW2352.31 g/mol
LogP6.11
Rot. Bonds21

About 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)

2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 160524031) has the molecular formula C104H125F15N30O17 and a molecular weight of 2352.31 g/mol. Its IUPAC name is 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID160524031
Molecular FormulaC104H125F15N30O17
Molecular Weight2352.31 g/mol
Exact Mass2350.96
IUPAC Name2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CCCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CCc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Cc3ccccc3)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
InChIInChI=1S/C22H26N6O.C21H24N6O.C18H24N6O3.C18H26N6O.C15H20N6O.5C2HF3O2/c1-3-4-14-28-19-20(25-22(28)27-15-12-23-13-16-27)24-18(26(2)21(19)29)11-10-17-8-6-5-7-9-17;1-3-4-12-27-18-19(24-21(27)26-13-10-22-11-14-26)23-17(25(2)20(18)28)15-16-8-6-5-7-9-16;1-4-6-9-24-15-16(21-18(24)23-10-7-19-8-11-23)20-13(22(3)17(15)26)12-14(25)27-5-2;1-4-6-8-14-20-16-15(17(25)22(14)3)24(11-7-5-2)18(21-16)23-12-9-19-10-13-23;1-4-5-8-21-12-13(17-11(2)19(3)14(12)22)18-15(21)20-9-6-16-7-10-20;5*3-2(4,5)1(6)7/h5-9,23H,10-16H2,1-2H3;5-9,22H,10-15H2,1-2H3;19H,5,7-12H2,1-3H3;19H,4,6,8-13H2,1-3H3;16H,6-10H2,1-3H3;5*(H,6,7)
InChIKeyMXKAQBSAMRUVIV-UHFFFAOYSA-N
XLogP6.11
TPSA552.70 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds21
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002352.31
LogP ≤ 56.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) (CID 160524031) is 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CCCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(CCc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Cc3ccccc3)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-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is MXKAQBSAMRUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.C21H24N6O.C18H24N6O3.C18H26N6O.C15H20N6O.5C2HF3O2/c1-3-4-14-28-19-20(25-22(28)27-15-12-23-13-16-27)24-18(26(2)21(19)29)11-10-17-8-6-5-7-9-17;1-3-4-12-27-18-19(24-21(27)26-13-10-22-11-14-26)23-17(25(2)20(18)28)15-16-8-6-5-7-9-16;1-4-6-9-24-15-16(21-18(24)23-10-7-19-8-11-23)20-13(22(3)17(15)26)12-14(25)27-5-2;1-4-6-8-14-20-16-15(17(25)22(14)3)24(11-7-5-2)18(21-16)23-12-9-19-10-13-23;1-4-5-8-21-12-13(17-11(2)19(3)14(12)22)18-15(21)20-9-6-16-7-10-20;5*3-2(4,5)1(6)7/h5-9,23H,10-16H2,1-2H3;5-9,22H,10-15H2,1-2H3;19H,5,7-12H2,1-3H3;19H,4,6,8-13H2,1-3H3;16H,6-10H2,1-3H3;5*(H,6,7).
What are the key properties of 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)?
2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2352.31 g/mol, XLogP of 6.11, 21 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160524031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).