tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride

C160H191Cl6F3N44O17 — CID 159879623

IUPACtert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride
SMILESCC#CCn1c(N2CCCCC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OCCO)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(N(C)C)n(Cc3ccccc3C#N)c(=O)c21.Cl.Cl.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N8O3.C26H28ClN7O3.C24H27N7O.C24H30N6O.C24H29N5O3.C18H23ClN6O3.C14H16ClN5O.C2HF3O2.3ClH/c1-7-8-13-35-22-23(31-26(35)33-14-16-34(17-15-33)27(38)39-28(2,3)4)30-25(32(5)6)36(24(22)37)19-21-12-10-9-11-20(21)18-29;1-5-6-11-33-20-21(29-23(27)34(22(20)35)17-19-10-8-7-9-18(19)16-28)30-24(33)31-12-14-32(15-13-31)25(36)37-26(2,3)4;1-4-5-15-30-20-21(27-24(30)29-13-9-6-10-14-29)26-23(28(2)3)31(22(20)32)17-19-12-8-7-11-18(19)16-25;1-4-5-17-29-20-21(26-24(29)28-15-10-7-11-16-28)25-23(27(2)3)30(22(20)31)18-14-19-12-8-6-9-13-19;1-2-3-15-28-20-21(25-23(28)27-13-8-5-9-14-27)26-24(32-18-17-30)29(22(20)31)16-12-19-10-6-4-7-11-19;1-5-6-7-25-12-13(20-15(19)22-14(12)26)21-16(25)23-8-10-24(11-9-23)17(27)28-18(2,3)4;1-2-3-9-20-10-11(16-13(15)18-12(10)21)17-14(20)19-7-5-4-6-8-19;3-2(4,5)1(6)7;;;/h9-12H,13-17,19H2,1-6H3;7-10H,11-15,17H2,1-4H3;7-8,11-12H,6,9-10,13-15,17H2,1-3H3;6,8-9,12-13H,7,10-11,14-18H2,1-3H3;4,6-7,10-11,30H,5,8-9,12-18H2,1H3;7-11H2,1-4H3,(H,20,22,26);4-9H2,1H3,(H,16,18,21);(H,6,7);3*1H
InChIKeyAAEOQVHANIBMBR-UHFFFAOYSA-N
MW3272.29 g/mol
LogP19.17
Rot. Bonds32

About tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride

tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride (PubChem CID 159879623) has the molecular formula C160H191Cl6F3N44O17 and a molecular weight of 3272.29 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride
PubChem CID159879623
Molecular FormulaC160H191Cl6F3N44O17
Molecular Weight3272.29 g/mol
Exact Mass3267.35
IUPAC Nametert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride
SMILESCC#CCn1c(N2CCCCC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OCCO)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(N(C)C)n(Cc3ccccc3C#N)c(=O)c21.Cl.Cl.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N8O3.C26H28ClN7O3.C24H27N7O.C24H30N6O.C24H29N5O3.C18H23ClN6O3.C14H16ClN5O.C2HF3O2.3ClH/c1-7-8-13-35-22-23(31-26(35)33-14-16-34(17-15-33)27(38)39-28(2,3)4)30-25(32(5)6)36(24(22)37)19-21-12-10-9-11-20(21)18-29;1-5-6-11-33-20-21(29-23(27)34(22(20)35)17-19-10-8-7-9-18(19)16-28)30-24(33)31-12-14-32(15-13-31)25(36)37-26(2,3)4;1-4-5-15-30-20-21(27-24(30)29-13-9-6-10-14-29)26-23(28(2)3)31(22(20)32)17-19-12-8-7-11-18(19)16-25;1-4-5-17-29-20-21(26-24(29)28-15-10-7-11-16-28)25-23(27(2)3)30(22(20)31)18-14-19-12-8-6-9-13-19;1-2-3-15-28-20-21(25-23(28)27-13-8-5-9-14-27)26-24(32-18-17-30)29(22(20)31)16-12-19-10-6-4-7-11-19;1-5-6-7-25-12-13(20-15(19)22-14(12)26)21-16(25)23-8-10-24(11-9-23)17(27)28-18(2,3)4;1-2-3-9-20-10-11(16-13(15)18-12(10)21)17-14(20)19-7-5-4-6-8-19;3-2(4,5)1(6)7;;;/h9-12H,13-17,19H2,1-6H3;7-10H,11-15,17H2,1-4H3;7-8,11-12H,6,9-10,13-15,17H2,1-3H3;6,8-9,12-13H,7,10-11,14-18H2,1-3H3;4,6-7,10-11,30H,5,8-9,12-18H2,1H3;7-11H2,1-4H3,(H,20,22,26);4-9H2,1H3,(H,16,18,21);(H,6,7);3*1H
InChIKeyAAEOQVHANIBMBR-UHFFFAOYSA-N
XLogP19.17
TPSA649.84 Ų
H-Bond Donors4
H-Bond Acceptors55
Rotatable Bonds32
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003272.29
LogP ≤ 519.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-but-2-ynyl-2-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride
CID 157065058
2-Benzyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-butyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1,2-dimethyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetate;pentakis(2,2,2-trifluoroacetic acid)
CID 157076660
8-[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 157555935
2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
CID 158603969
2-Amino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
CID 158983310
7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
CID 159017152
tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;ethyl 2-[[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]-methylamino]acetate;methyl 2-[7-but-2-ynyl-6-oxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid;tetrahydrochloride
CID 159237730
[7-Benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 159371196
2-Amino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;pentakis(2,2,2-trifluoroacetic acid)
CID 159653250
7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride
CID 159709344
[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-but-2-ynyl-2-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride
CID 160024909
7-benzyl-1-ethyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;ethyl 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetate;tetrakis(2,2,2-trifluoroacetic acid)
CID 160155855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride?
The IUPAC name of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride (CID 159879623) is tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride.
What is the SMILES notation for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride?
The canonical SMILES for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride is CC#CCn1c(N2CCCCC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C)C)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OCCO)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)[nH]c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(N(C)C)n(Cc3ccccc3C#N)c(=O)c21.Cl.Cl.Cl.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride?
The InChIKey is AAEOQVHANIBMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3.C26H28ClN7O3.C24H27N7O.C24H30N6O.C24H29N5O3.C18H23ClN6O3.C14H16ClN5O.C2HF3O2.3ClH/c1-7-8-13-35-22-23(31-26(35)33-14-16-34(17-15-33)27(38)39-28(2,3)4)30-25(32(5)6)36(24(22)37)19-21-12-10-9-11-20(21)18-29;1-5-6-11-33-20-21(29-23(27)34(22(20)35)17-19-10-8-7-9-18(19)16-28)30-24(33)31-12-14-32(15-13-31)25(36)37-26(2,3)4;1-4-5-15-30-20-21(27-24(30)29-13-9-6-10-14-29)26-23(28(2)3)31(22(20)32)17-19-12-8-7-11-18(19)16-25;1-4-5-17-29-20-21(26-24(29)28-15-10-7-11-16-28)25-23(27(2)3)30(22(20)31)18-14-19-12-8-6-9-13-19;1-2-3-15-28-20-21(25-23(28)27-13-8-5-9-14-27)26-24(32-18-17-30)29(22(20)31)16-12-19-10-6-4-7-11-19;1-5-6-7-25-12-13(20-15(19)22-14(12)26)21-16(25)23-8-10-24(11-9-23)17(27)28-18(2,3)4;1-2-3-9-20-10-11(16-13(15)18-12(10)21)17-14(20)19-7-5-4-6-8-19;3-2(4,5)1(6)7;;;/h9-12H,13-17,19H2,1-6H3;7-10H,11-15,17H2,1-4H3;7-8,11-12H,6,9-10,13-15,17H2,1-3H3;6,8-9,12-13H,7,10-11,14-18H2,1-3H3;4,6-7,10-11,30H,5,8-9,12-18H2,1H3;7-11H2,1-4H3,(H,20,22,26);4-9H2,1H3,(H,16,18,21);(H,6,7);3*1H.
What are the key properties of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride?
tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride has a molecular weight of 3272.29 g/mol, XLogP of 19.17, 32 rotatable bonds, 4 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride is sourced from PubChem (CID 159879623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).