tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide

C62H71ClN14O10S2 — CID 158227930

IUPACtert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCl)CC1.CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=S)n(-c4ccccc4)c3n2)cc1.CCOc1ccc(-c2nc(C(N)=O)c3nc(SCC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)n(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C31H35N7O5S.C20H17N5O2S.C11H19ClN2O3/c1-5-42-22-13-11-20(12-14-22)27-33-24(26(32)40)25-28(35-27)38(21-9-7-6-8-10-21)29(34-25)44-19-23(39)36-15-17-37(18-16-36)30(41)43-31(2,3)4;1-2-27-14-10-8-12(9-11-14)18-22-15(17(21)26)16-19(24-18)25(20(28)23-16)13-6-4-3-5-7-13;1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h6-14H,5,15-19H2,1-4H3,(H2,32,40);3-11H,2H2,1H3,(H2,21,26)(H,23,28);4-8H2,1-3H3
InChIKeyGEALRGWSYRPCLT-UHFFFAOYSA-N
MW1271.92 g/mol
LogP9.10
Rot. Bonds14

About tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide

tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide (PubChem CID 158227930) has the molecular formula C62H71ClN14O10S2 and a molecular weight of 1271.92 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide
PubChem CID158227930
Molecular FormulaC62H71ClN14O10S2
Molecular Weight1271.92 g/mol
Exact Mass1270.46
IUPAC Nametert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCl)CC1.CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=S)n(-c4ccccc4)c3n2)cc1.CCOc1ccc(-c2nc(C(N)=O)c3nc(SCC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)n(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C31H35N7O5S.C20H17N5O2S.C11H19ClN2O3/c1-5-42-22-13-11-20(12-14-22)27-33-24(26(32)40)25-28(35-27)38(21-9-7-6-8-10-21)29(34-25)44-19-23(39)36-15-17-37(18-16-36)30(41)43-31(2,3)4;1-2-27-14-10-8-12(9-11-14)18-22-15(17(21)26)16-19(24-18)25(20(28)23-16)13-6-4-3-5-7-13;1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h6-14H,5,15-19H2,1-4H3,(H2,32,40);3-11H,2H2,1H3,(H2,21,26)(H,23,28);4-8H2,1-3H3
InChIKeyGEALRGWSYRPCLT-UHFFFAOYSA-N
XLogP9.10
TPSA294.44 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.92
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
CID 130340425
tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 34019116
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130340366
9-(2,4-dimethoxyphenyl)-8-oxo-2-(4-phenylmethoxyphenyl)-7H-purine-6-carboxamide
CID 16822606
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide?
The IUPAC name of tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide (CID 158227930) is tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide.
What is the SMILES notation for tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide?
The canonical SMILES for tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide is CC(C)(C)OC(=O)N1CCN(C(=O)CCl)CC1.CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=S)n(-c4ccccc4)c3n2)cc1.CCOc1ccc(-c2nc(C(N)=O)c3nc(SCC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)n(-c4ccccc4)c3n2)cc1.
What is the InChIKey of tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide?
The InChIKey is GEALRGWSYRPCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O5S.C20H17N5O2S.C11H19ClN2O3/c1-5-42-22-13-11-20(12-14-22)27-33-24(26(32)40)25-28(35-27)38(21-9-7-6-8-10-21)29(34-25)44-19-23(39)36-15-17-37(18-16-36)30(41)43-31(2,3)4;1-2-27-14-10-8-12(9-11-14)18-22-15(17(21)26)16-19(24-18)25(20(28)23-16)13-6-4-3-5-7-13;1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h6-14H,5,15-19H2,1-4H3,(H2,32,40);3-11H,2H2,1H3,(H2,21,26)(H,23,28);4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide?
tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide has a molecular weight of 1271.92 g/mol, XLogP of 9.10, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide is sourced from PubChem (CID 158227930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).