8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)

C100H124F15N33O18S — CID 158000674

IUPAC8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCC(N)C2)nc2nc(N(CC)CC)[nH]c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(OC)[nH]c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(SC(C)(C)C)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.[C-]#[N+]c1nc2nc(N3CCCC(N)C3)n(CC#CC)c2c(=O)n1C
InChIInChI=1S/C22H25N7O3.C19H28N6OS.C18H27N7O.C16H19N7O.C15H20N6O2.5C2HF3O2/c1-3-4-12-29-17-19(25-21(29)28-11-7-8-14(23)13-28)26-22(27(2)20(17)31)32-16-10-6-5-9-15(16)18(24)30;1-6-7-11-25-14-15(21-17(25)24-10-8-9-13(20)12-24)22-18(23(5)16(14)26)27-19(2,3)4;1-4-7-11-25-14-15(20-17(22-16(14)26)23(5-2)6-3)21-18(25)24-10-8-9-13(19)12-24;1-4-5-9-23-12-13(19-15(18-2)21(3)14(12)24)20-16(23)22-8-6-7-11(17)10-22;1-3-4-8-21-11-12(17-14(23-2)19-13(11)22)18-15(21)20-7-5-6-10(16)9-20;5*3-2(4,5)1(6)7/h5-6,9-10,14H,7-8,11-13,23H2,1-2H3,(H2,24,30);13H,8-12,20H2,1-5H3;13H,5-6,8-12,19H2,1-3H3,(H,20,22,26);11H,6-10,17H2,1,3H3;10H,5-9,16H2,1-2H3,(H,17,19,22);5*(H,6,7)
InChIKeyCHADANFCENPLHX-UHFFFAOYSA-N
MW2393.34 g/mol
LogP7.74
Rot. Bonds18

About 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)

8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158000674) has the molecular formula C100H124F15N33O18S and a molecular weight of 2393.34 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID158000674
Molecular FormulaC100H124F15N33O18S
Molecular Weight2393.34 g/mol
Exact Mass2391.93
IUPAC Name8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCC(N)C2)nc2nc(N(CC)CC)[nH]c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(OC)[nH]c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(SC(C)(C)C)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.[C-]#[N+]c1nc2nc(N3CCCC(N)C3)n(CC#CC)c2c(=O)n1C
InChIInChI=1S/C22H25N7O3.C19H28N6OS.C18H27N7O.C16H19N7O.C15H20N6O2.5C2HF3O2/c1-3-4-12-29-17-19(25-21(29)28-11-7-8-14(23)13-28)26-22(27(2)20(17)31)32-16-10-6-5-9-15(16)18(24)30;1-6-7-11-25-14-15(21-17(25)24-10-8-9-13(20)12-24)22-18(23(5)16(14)26)27-19(2,3)4;1-4-7-11-25-14-15(20-17(22-16(14)26)23(5-2)6-3)21-18(25)24-10-8-9-13(19)12-24;1-4-5-9-23-12-13(19-15(18-2)21(3)14(12)24)20-16(23)22-8-6-7-11(17)10-22;1-3-4-8-21-11-12(17-14(23-2)19-13(11)22)18-15(21)20-7-5-6-10(16)9-20;5*3-2(4,5)1(6)7/h5-6,9-10,14H,7-8,11-13,23H2,1-2H3,(H2,24,30);13H,8-12,20H2,1-5H3;13H,5-6,8-12,19H2,1-3H3,(H,20,22,26);11H,6-10,17H2,1,3H3;10H,5-9,16H2,1-2H3,(H,17,19,22);5*(H,6,7)
InChIKeyCHADANFCENPLHX-UHFFFAOYSA-N
XLogP7.74
TPSA687.22 Ų
H-Bond Donors13
H-Bond Acceptors43
Rotatable Bonds18
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002393.34
LogP ≤ 57.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride
CID 157166717
tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
CID 157431941
2-(3-Aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxypropylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-hydroxypropylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 157534127
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 157660420
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 157842509
tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-isocyano-6-oxopurin-8-yl]piperazine-1-carboxylate;2-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;2-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzamide;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;4-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzoic acid;tris(2,2,2-trifluoroacetic acid);hydrochloride
CID 158073717
tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
CID 158102320
7-But-2-ynyl-2-[(4-methoxyphenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(2-phenylethyl)amino]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethylamino)-8-piperazin-1-ylpurin-6-one;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 158511499
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 158550971
7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 158622877
5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid)
CID 159020225
7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159031296

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid) (CID 158000674) is 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCC(N)C2)nc2nc(N(CC)CC)[nH]c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(OC)[nH]c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(SC(C)(C)C)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.[C-]#[N+]c1nc2nc(N3CCCC(N)C3)n(CC#CC)c2c(=O)n1C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is CHADANFCENPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3.C19H28N6OS.C18H27N7O.C16H19N7O.C15H20N6O2.5C2HF3O2/c1-3-4-12-29-17-19(25-21(29)28-11-7-8-14(23)13-28)26-22(27(2)20(17)31)32-16-10-6-5-9-15(16)18(24)30;1-6-7-11-25-14-15(21-17(25)24-10-8-9-13(20)12-24)22-18(23(5)16(14)26)27-19(2,3)4;1-4-7-11-25-14-15(20-17(22-16(14)26)23(5-2)6-3)21-18(25)24-10-8-9-13(19)12-24;1-4-5-9-23-12-13(19-15(18-2)21(3)14(12)24)20-16(23)22-8-6-7-11(17)10-22;1-3-4-8-21-11-12(17-14(23-2)19-13(11)22)18-15(21)20-7-5-6-10(16)9-20;5*3-2(4,5)1(6)7/h5-6,9-10,14H,7-8,11-13,23H2,1-2H3,(H2,24,30);13H,8-12,20H2,1-5H3;13H,5-6,8-12,19H2,1-3H3,(H,20,22,26);11H,6-10,17H2,1,3H3;10H,5-9,16H2,1-2H3,(H,17,19,22);5*(H,6,7).
What are the key properties of 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)?
8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2393.34 g/mol, XLogP of 7.74, 18 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158000674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).