2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)

C166H202F24N50O36 — CID 159004244

IUPAC2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C20H23N7O2.C20H26N6O3.C19H25N7O3.C18H24N6O3.C18H25N5O2.C17H23N7O3.C17H24N6O2.8C2HF3O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;1-3-4-12-26-15-16(22-20(26)24-10-6-5-7-11-24)21-19(23(2)17(15)27)25-13-8-9-14(25)18(28)29;1-3-4-9-26-14-15(22-19(26)24-11-7-20-8-12-24)21-18(23(2)16(14)27)25-10-5-6-13(25)17(28)29;1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;1-5-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(25-13(2)3)21(4)16(14)24;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12(2)3)21(4)15(13)24;8*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-15H2,1-2H3;5-8,21H,9-14H2,1-2H3;14H,5-13H2,1-2H3,(H,28,29);13,20H,5-12H2,1-2H3,(H,28,29);12H,6-11H2,1-3H3,(H,19,20)(H,26,27);13H,7-12H2,1-4H3;11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);12,18H,7-11H2,1-4H3;8*(H,6,7)/t;;14-;13-;;;;;;;;;;;;/m..11............/s1
InChIKeyJMQBZDCDZDXEHF-SPCJPOABSA-N
MW3929.71 g/mol
LogP11.29
Rot. Bonds36

About 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid) (PubChem CID 159004244) has the molecular formula C166H202F24N50O36 and a molecular weight of 3929.71 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)
PubChem CID159004244
Molecular FormulaC166H202F24N50O36
Molecular Weight3929.71 g/mol
Exact Mass3927.51
IUPAC Name2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C20H23N7O2.C20H26N6O3.C19H25N7O3.C18H24N6O3.C18H25N5O2.C17H23N7O3.C17H24N6O2.8C2HF3O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;1-3-4-12-26-15-16(22-20(26)24-10-6-5-7-11-24)21-19(23(2)17(15)27)25-13-8-9-14(25)18(28)29;1-3-4-9-26-14-15(22-19(26)24-11-7-20-8-12-24)21-18(23(2)16(14)27)25-10-5-6-13(25)17(28)29;1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;1-5-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(25-13(2)3)21(4)16(14)24;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12(2)3)21(4)15(13)24;8*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-15H2,1-2H3;5-8,21H,9-14H2,1-2H3;14H,5-13H2,1-2H3,(H,28,29);13,20H,5-12H2,1-2H3,(H,28,29);12H,6-11H2,1-3H3,(H,19,20)(H,26,27);13H,7-12H2,1-4H3;11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);12,18H,7-11H2,1-4H3;8*(H,6,7)/t;;14-;13-;;;;;;;;;;;;/m..11............/s1
InChIKeyJMQBZDCDZDXEHF-SPCJPOABSA-N
XLogP11.29
TPSA1036.56 Ų
H-Bond Donors18
H-Bond Acceptors74
Rotatable Bonds36
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003929.71
LogP ≤ 511.29
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1074

Analyze 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
CID 157111726
2-Anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 157628837
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 158160674
(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;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 158260936
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159228242
2-Anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159574973
7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
CID 161997390
2-Anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 162047347
7-But-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 91119404
diethyl imidazo[1,2-a]pyridine-3,8-dicarboxylate;3-ethoxycarbonylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate;ethyl 8-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl imidazo[1,2-a]pyridine-8-carboxylate;ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate;8-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 159308897

Frequently Asked Questions

What is the IUPAC name of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid) (CID 159004244) is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)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.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-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)?
The InChIKey is JMQBZDCDZDXEHF-SPCJPOABSA-N. The full InChI is InChI=1S/C21H24N6O2.C20H23N7O2.C20H26N6O3.C19H25N7O3.C18H24N6O3.C18H25N5O2.C17H23N7O3.C17H24N6O2.8C2HF3O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15;1-3-4-12-26-15-16(22-20(26)24-10-6-5-7-11-24)21-19(23(2)17(15)27)25-13-8-9-14(25)18(28)29;1-3-4-9-26-14-15(22-19(26)24-11-7-20-8-12-24)21-18(23(2)16(14)27)25-10-5-6-13(25)17(28)29;1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;1-5-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(25-13(2)3)21(4)16(14)24;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12(2)3)21(4)15(13)24;8*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-15H2,1-2H3;5-8,21H,9-14H2,1-2H3;14H,5-13H2,1-2H3,(H,28,29);13,20H,5-12H2,1-2H3,(H,28,29);12H,6-11H2,1-3H3,(H,19,20)(H,26,27);13H,7-12H2,1-4H3;11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);12,18H,7-11H2,1-4H3;8*(H,6,7)/t;;14-;13-;;;;;;;;;;;;/m..11............/s1.
What are the key properties of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)?
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid) has a molecular weight of 3929.71 g/mol, XLogP of 11.29, 36 rotatable bonds, 18 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159004244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).