7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)

C114H124F15N31O25S — CID 159266536

IUPAC7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(S(N)(=O)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3OC)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/3C21H24N6O3.C21H24N6O2.C20H23N7O4S.5C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-8-6-15(29-3)7-9-16;1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-9-7-6-8-15(16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;1-3-4-11-27-16-17(23-19(27)26-12-9-22-10-13-26)24-20(25(2)18(16)28)31-14-5-7-15(8-6-14)32(21,29)30;5*3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;6-8,14,22H,9-13H2,1-3H3;6-9,22H,10-14H2,1-3H3;6-9,22H,10-14H2,1-3H3;5-8,22H,9-13H2,1-2H3,(H2,21,29,30);5*(H,6,7)
InChIKeySSXSBCIPFRTPIN-UHFFFAOYSA-N
MW2645.47 g/mol
LogP8.92
Rot. Bonds24

About 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159266536) has the molecular formula C114H124F15N31O25S and a molecular weight of 2645.47 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID159266536
Molecular FormulaC114H124F15N31O25S
Molecular Weight2645.47 g/mol
Exact Mass2643.89
IUPAC Name7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(S(N)(=O)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3OC)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/3C21H24N6O3.C21H24N6O2.C20H23N7O4S.5C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-8-6-15(29-3)7-9-16;1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-9-7-6-8-15(16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;1-3-4-11-27-16-17(23-19(27)26-12-9-22-10-13-26)24-20(25(2)18(16)28)31-14-5-7-15(8-6-14)32(21,29)30;5*3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;6-8,14,22H,9-13H2,1-3H3;6-9,22H,10-14H2,1-3H3;6-9,22H,10-14H2,1-3H3;5-8,22H,9-13H2,1-2H3,(H2,21,29,30);5*(H,6,7)
InChIKeySSXSBCIPFRTPIN-UHFFFAOYSA-N
XLogP8.92
TPSA660.40 Ų
H-Bond Donors11
H-Bond Acceptors50
Rotatable Bonds24
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002645.47
LogP ≤ 58.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-But-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159529193
7-But-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)
CID 160165919
7-But-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 161668636
7-But-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)
CID 161806007

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid) (CID 159266536) is 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(S(N)(=O)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3OC)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 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is SSXSBCIPFRTPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H24N6O3.C21H24N6O2.C20H23N7O4S.5C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-8-6-15(29-3)7-9-16;1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-9-7-6-8-15(16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;1-3-4-11-27-16-17(23-19(27)26-12-9-22-10-13-26)24-20(25(2)18(16)28)31-14-5-7-15(8-6-14)32(21,29)30;5*3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;6-8,14,22H,9-13H2,1-3H3;6-9,22H,10-14H2,1-3H3;6-9,22H,10-14H2,1-3H3;5-8,22H,9-13H2,1-2H3,(H2,21,29,30);5*(H,6,7).
What are the key properties of 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid)?
7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2645.47 g/mol, XLogP of 8.92, 24 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzenesulfonamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159266536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).