7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)

C111H124F15N31O19S6 — CID 162014611

IUPAC7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCCC2)nc2nc(SCCNC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nnc(C)s3)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/C22H25N5O2S.C21H25N7OS.C21H22N6O3S.C19H26N6O2S.C18H21N7OS2.5C2HF3O2/c1-4-5-15-27-18-19(23-21(27)26-13-7-6-8-14-26)24-22(25(2)20(18)28)30-17-11-9-16(29-3)10-12-17;1-5-6-12-28-16-17(24-20(28)27-10-8-7-9-11-27)25-21(26(4)18(16)29)30-19-22-14(2)13-15(3)23-19;1-3-4-14-26-17-18(22-20(26)25-12-6-5-7-13-25)23-21(24(2)19(17)28)31-16-10-8-15(9-11-16)27(29)30;1-4-5-12-25-15-16(21-18(25)24-10-7-6-8-11-24)22-19(23(3)17(15)27)28-13-9-20-14(2)26;1-4-5-11-25-13-14(19-16(25)24-9-7-6-8-10-24)20-17(23(3)15(13)26)28-18-22-21-12(2)27-18;5*3-2(4,5)1(6)7/h9-12H,6-8,13-15H2,1-3H3;13H,7-12H2,1-4H3;8-11H,5-7,12-14H2,1-2H3;6-13H2,1-3H3,(H,20,26);6-11H2,1-3H3;5*(H,6,7)
InChIKeyBYAARFLBWGTAKP-UHFFFAOYSA-N
MW2673.78 g/mol
LogP16.20
Rot. Bonds24

About 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 162014611) has the molecular formula C111H124F15N31O19S6 and a molecular weight of 2673.78 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID162014611
Molecular FormulaC111H124F15N31O19S6
Molecular Weight2673.78 g/mol
Exact Mass2671.78
IUPAC Name7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCCC2)nc2nc(SCCNC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nnc(C)s3)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/C22H25N5O2S.C21H25N7OS.C21H22N6O3S.C19H26N6O2S.C18H21N7OS2.5C2HF3O2/c1-4-5-15-27-18-19(23-21(27)26-13-7-6-8-14-26)24-22(25(2)20(18)28)30-17-11-9-16(29-3)10-12-17;1-5-6-12-28-16-17(24-20(28)27-10-8-7-9-11-27)25-21(26(4)18(16)29)30-19-22-14(2)13-15(3)23-19;1-3-4-14-26-17-18(22-20(26)25-12-6-5-7-13-25)23-21(24(2)19(17)28)31-16-10-8-15(9-11-16)27(29)30;1-4-5-12-25-15-16(21-18(25)24-10-7-6-8-11-24)22-19(23(3)17(15)27)28-13-9-20-14(2)26;1-4-5-11-25-13-14(19-16(25)24-9-7-6-8-10-24)20-17(23(3)15(13)26)28-18-22-21-12(2)27-18;5*3-2(4,5)1(6)7/h9-12H,6-8,13-15H2,1-3H3;13H,7-12H2,1-4H3;8-11H,5-7,12-14H2,1-2H3;6-13H2,1-3H3,(H,20,26);6-11H2,1-3H3;5*(H,6,7)
InChIKeyBYAARFLBWGTAKP-UHFFFAOYSA-N
XLogP16.20
TPSA599.28 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds24
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002673.78
LogP ≤ 516.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) (CID 162014611) is 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(SCCNC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nnc(C)s3)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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is BYAARFLBWGTAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S.C21H25N7OS.C21H22N6O3S.C19H26N6O2S.C18H21N7OS2.5C2HF3O2/c1-4-5-15-27-18-19(23-21(27)26-13-7-6-8-14-26)24-22(25(2)20(18)28)30-17-11-9-16(29-3)10-12-17;1-5-6-12-28-16-17(24-20(28)27-10-8-7-9-11-27)25-21(26(4)18(16)29)30-19-22-14(2)13-15(3)23-19;1-3-4-14-26-17-18(22-20(26)25-12-6-5-7-13-25)23-21(24(2)19(17)28)31-16-10-8-15(9-11-16)27(29)30;1-4-5-12-25-15-16(21-18(25)24-10-7-6-8-11-24)22-19(23(3)17(15)27)28-13-9-20-14(2)26;1-4-5-11-25-13-14(19-16(25)24-9-7-6-8-10-24)20-17(23(3)15(13)26)28-18-22-21-12(2)27-18;5*3-2(4,5)1(6)7/h9-12H,6-8,13-15H2,1-3H3;13H,7-12H2,1-4H3;8-11H,5-7,12-14H2,1-2H3;6-13H2,1-3H3,(H,20,26);6-11H2,1-3H3;5*(H,6,7).
What are the key properties of 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2673.78 g/mol, XLogP of 16.20, 24 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperidin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162014611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).