2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride

C104H121Cl3N24O18 — CID 160829354

IUPAC2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride
SMILESC#CCNC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2CC#CC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2CC(=O)OCC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1.CC(C)(C)C(=O)OCn1c(=O)c2c(ncn2-c2ccccc2C=O)n(COC(=O)C(C)(C)C)c1=O.Cl.Cl.Cl
InChIInChI=1S/C29H31N7O3.C26H29N7O3.C25H30N6O5.C24H28N4O7.3ClH/c1-2-3-17-34-25-26(32-28(34)33-19-15-30-16-20-33)36(21-24(37)31-23-12-8-5-9-13-23)29(39)35(27(25)38)18-14-22-10-6-4-7-11-22;1-3-5-15-31-22-23(29-25(31)30-17-13-27-14-18-30)33(19-21(34)28-12-4-2)26(36)32(24(22)35)16-11-20-9-7-6-8-10-20;1-3-5-13-29-21-22(27-24(29)28-14-11-26-12-15-28)31(18-20(32)35-4-2)25(34)30(23(21)33)16-17-36-19-9-7-6-8-10-19;1-23(2,3)20(31)34-13-27-18-17(26(12-25-18)16-10-8-7-9-15(16)11-29)19(30)28(22(27)33)14-35-21(32)24(4,5)6;;;/h4-13,30H,14-21H2,1H3,(H,31,37);2,6-10,27H,11-19H2,1H3,(H,28,34);6-10,26H,4,11-18H2,1-2H3;7-12H,13-14H2,1-6H3;3*1H
InChIKeyKDYJRLBACMBQAM-UHFFFAOYSA-N
MW2101.62 g/mol
LogP5.41
Rot. Bonds31

About 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride

2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride (PubChem CID 160829354) has the molecular formula C104H121Cl3N24O18 and a molecular weight of 2101.62 g/mol. Its IUPAC name is 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride.

Molecular Properties

Compound Name2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride
PubChem CID160829354
Molecular FormulaC104H121Cl3N24O18
Molecular Weight2101.62 g/mol
Exact Mass2098.84
IUPAC Name2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride
SMILESC#CCNC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2CC#CC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2CC(=O)OCC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1.CC(C)(C)C(=O)OCn1c(=O)c2c(ncn2-c2ccccc2C=O)n(COC(=O)C(C)(C)C)c1=O.Cl.Cl.Cl
InChIInChI=1S/C29H31N7O3.C26H29N7O3.C25H30N6O5.C24H28N4O7.3ClH/c1-2-3-17-34-25-26(32-28(34)33-19-15-30-16-20-33)36(21-24(37)31-23-12-8-5-9-13-23)29(39)35(27(25)38)18-14-22-10-6-4-7-11-22;1-3-5-15-31-22-23(29-25(31)30-17-13-27-14-18-30)33(19-21(34)28-12-4-2)26(36)32(24(22)35)16-11-20-9-7-6-8-10-20;1-3-5-13-29-21-22(27-24(29)28-14-11-26-12-15-28)31(18-20(32)35-4-2)25(34)30(23(21)33)16-17-36-19-9-7-6-8-10-19;1-23(2,3)20(31)34-13-27-18-17(26(12-25-18)16-10-8-7-9-15(16)11-29)19(30)28(22(27)33)14-35-21(32)24(4,5)6;;;/h4-13,30H,14-21H2,1H3,(H,31,37);2,6-10,27H,11-19H2,1H3,(H,28,34);6-10,26H,4,11-18H2,1-2H3;7-12H,13-14H2,1-6H3;3*1H
InChIKeyKDYJRLBACMBQAM-UHFFFAOYSA-N
XLogP5.41
TPSA456.49 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.62
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

7-(2-Chlorophenyl)-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide;2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetonitrile;7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
CID 157935615
tert-butyl 4-[7-benzyl-1-(2,2-dimethylpropanoyloxymethyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-ethenylphenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[1-(2,2-dimethylpropanoyloxymethyl)-3-methyl-2,6-dioxo-7H-purin-8-yl]piperazine-1-carboxylate;7-(2-methoxyphenyl)-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-(2-methoxyphenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;bis(2,2,2-trifluoroacetic acid)
CID 158520266
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-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)
CID 160584159
tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)
CID 160726856
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-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)
CID 161322534
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-phenacyl-2-piperidin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperidin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperidin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 161690814
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 158692148
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;methane;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 159510266
Ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate
CID 159525000
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)acetamide;methane;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 159621477
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 159744225
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 160045807

Frequently Asked Questions

What is the IUPAC name of 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride?
The IUPAC name of 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride (CID 160829354) is 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride.
What is the SMILES notation for 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride?
The canonical SMILES for 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride is C#CCNC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2CC#CC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2CC(=O)OCC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1.CC(C)(C)C(=O)OCn1c(=O)c2c(ncn2-c2ccccc2C=O)n(COC(=O)C(C)(C)C)c1=O.Cl.Cl.Cl.
What is the InChIKey of 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride?
The InChIKey is KDYJRLBACMBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3.C26H29N7O3.C25H30N6O5.C24H28N4O7.3ClH/c1-2-3-17-34-25-26(32-28(34)33-19-15-30-16-20-33)36(21-24(37)31-23-12-8-5-9-13-23)29(39)35(27(25)38)18-14-22-10-6-4-7-11-22;1-3-5-15-31-22-23(29-25(31)30-17-13-27-14-18-30)33(19-21(34)28-12-4-2)26(36)32(24(22)35)16-11-20-9-7-6-8-10-20;1-3-5-13-29-21-22(27-24(29)28-14-11-26-12-15-28)31(18-20(32)35-4-2)25(34)30(23(21)33)16-17-36-19-9-7-6-8-10-19;1-23(2,3)20(31)34-13-27-18-17(26(12-25-18)16-10-8-7-9-15(16)11-29)19(30)28(22(27)33)14-35-21(32)24(4,5)6;;;/h4-13,30H,14-21H2,1H3,(H,31,37);2,6-10,27H,11-19H2,1H3,(H,28,34);6-10,26H,4,11-18H2,1-2H3;7-12H,13-14H2,1-6H3;3*1H.
What are the key properties of 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride?
2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride has a molecular weight of 2101.62 g/mol, XLogP of 5.41, 31 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-phenylacetamide;2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]-N-prop-2-ynylacetamide;[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-formylphenyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenoxyethyl)-8-piperazin-1-ylpurin-3-yl]acetate;trihydrochloride is sourced from PubChem (CID 160829354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).