Question 1

What is the IUPAC name of (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate?

Accepted Answer

The IUPAC name of (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate (CID 161024572) is (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate.

Question 2

What is the SMILES notation for (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate?

Accepted Answer

The canonical SMILES for (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate is C.C1CCOC1.C1CCOC1.CC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CC(C)(C)OC(=O)N1CC(N)CCC1CO.CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CCC1CO.CC(C)(C)OC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CC(C)O.CCC1CCC(N)CN1S(C)(=O)=O.CCC1CCC(N=[N+]=[N-])CN1C(=O)OC(C)(C)C.CCC1CCC(N=[N+]=[N-])CN1C(=O)OC(C)(C)C.CCC1CCC(N=[N+]=[N-])CN1CS.CCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O.COC(=O)C(CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C.COC(=O)C1CCC(=O)CN1C(=O)OC(C)(C)C.COC(=O)C1CCC(=O)N1C(=O)OC(C)(C)C.COC(=O)C1CCC(N=[N+]=[N-])CN1C(=O)OC(C)(C)C.COC(=O)C1CCC(O)CN1C(=O)OC(C)(C)C.COC(=O)C1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.CS(=O)(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.O=C([O-])C(F)(F)F.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)CC3)c12.[2H]CC.[2H]CC.[2H]CF.

Question 3

What is the InChIKey of (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate?

Accepted Answer

The InChIKey is CPMAOJZYGREABU-ZHQHSZCNSA-M. The full InChI is InChI=1S/C30H32ClN5O5.C27H28ClN5O4S.C27H26ClN5O4.C26H26ClN5O5S.C26H25ClN4O3.2C19H11Cl2N3O2.C14H25NO6S.C13H23NO7S.C12H20N4O4.2C12H22N4O2.C12H21NO5.C12H19NO5.C11H20N4O3.C11H22N2O3.C11H17NO5.C8H16N4S.C8H18N2O2S.2C4H8O.C3H8O.C2HF3O2.2C2H6.CH3F.CH4/c1-30(2,3)41-29(39)36-15-18(9-10-19(36)16-37)35-28-25-23(14-32-27(25)33-17-34-28)26(38)22-12-11-21(13-24(22)31)40-20-7-5-4-6-8-20;1-3-18-10-9-17(15-33(18)38(2,35)36)32-27-24-22(14-29-26(24)30-16-31-27)25(34)21-12-11-20(13-23(21)28)37-19-7-5-4-6-8-19;1-16(35)33-13-17(7-8-18(33)14-34)32-27-24-22(12-29-26(24)30-15-31-27)25(36)21-10-9-20(11-23(21)28)37-19-5-3-2-4-6-19;1-38(35,36)32-13-16(7-8-17(32)14-33)31-26-23-21(12-28-25(23)29-15-30-26)24(34)20-10-9-19(11-22(20)27)37-18-5-3-2-4-6-18;27-22-12-19(34-18-4-2-1-3-5-18)10-11-20(22)24(33)21-13-28-25-23(21)26(30-15-29-25)31-17-8-6-16(14-32)7-9-17;2*20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-14(2,3)21-13(18)15-11(12(17)20-4)8-7-10(16)9-22(5,6)19;1-13(2,3)20-12(16)14-8-9(21-22(5,17)18)6-7-10(14)11(15)19-4;1-12(2,3)20-11(18)16-7-8(14-15-13)5-6-9(16)10(17)19-4;2*1-5-10-7-6-9(14-15-13)8-16(10)11(17)18-12(2,3)4;2*1-12(2,3)18-11(16)13-7-8(14)5-6-9(13)10(15)17-4;1-11(2,3)18-10(17)15-6-8(13-14-12)4-5-9(15)7-16;1-11(2,3)16-10(15)13-6-8(12)4-5-9(13)7-14;1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13;1-2-8-4-3-7(10-11-9)5-12(8)6-13;1-3-8-5-4-7(9)6-10(8)13(2,11)12;2*1-2-4-5-3-1;1-3(2)4;3-2(4,5)1(6)7;3*1-2;/h4-8,11-14,17-19,37H,9-10,15-16H2,1-3H3,(H2,32,33,34,35);4-8,11-14,16-18H,3,9-10,15H2,1-2H3,(H2,29,30,31,32);2-6,9-12,15,17-18,34H,7-8,13-14H2,1H3,(H2,29,30,31,32);2-6,9-12,15-17,33H,7-8,13-14H2,1H3,(H2,28,29,30,31);1-5,10-13,15-17,32H,6-9,14H2,(H2,28,29,30,31);2*1-10H,(H,22,23,24);9,11H,7-8H2,1-6H3,(H,15,18);9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3;2*9-10H,5-8H2,1-4H3;8-9,14H,5-7H2,1-4H3;9H,5-7H2,1-4H3;8-9,16H,4-7H2,1-3H3;8-9,14H,4-7,12H2,1-3H3;7H,5-6H2,1-4H3;7-8,13H,2-6H2,1H3;7-8H,3-6,9H2,1-2H3;2*1-4H2;3-4H,1-2H3;(H,6,7);2*1-2H3;1H3;1H4/p-1/i;;;;;;;;;;;;;;;;;;;;;;;3*1D;.

Question 4

What are the key properties of (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate?

Accepted Answer

(5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate has a molecular weight of 7003.02 g/mol, XLogP of 59.34, 71 rotatable bonds, 24 hydrogen bond donors, and 102 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate is sourced from PubChem (CID 161024572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate
PubChem CID	161024572
Molecular Formula	C329H447Cl9F4N59O74S6-
Molecular Weight	7003.02 g/mol
Exact Mass	6993.87
IUPAC Name	(5-azido-2-ethylpiperidin-1-yl)methanethiol;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;bis(tert-butyl 5-azido-2-ethylpiperidine-1-carboxylate);tert-butyl 5-azido-2-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 2-O-methyl 5-azidopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-methylsulfonyloxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;bis((2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone);(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;deuterioethane;deuterio(fluoro)methane;6-ethyl-1-methylsulfonylpiperidin-3-amine;methane;methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;oxolane;propan-2-ol;2,2,2-trifluoroacetate
SMILES	C.C1CCOC1.C1CCOC1.CC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CC(C)(C)OC(=O)N1CC(N)CCC1CO.CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CCC1CO.CC(C)(C)OC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CC(C)O.CCC1CCC(N)CN1S(C)(=O)=O.CCC1CCC(N=[N+]=[N-])CN1C(=O)OC(C)(C)C.CCC1CCC(N=[N+]=[N-])CN1C(=O)OC(C)(C)C.CCC1CCC(N=[N+]=[N-])CN1CS.CCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O.COC(=O)C(CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C.COC(=O)C1CCC(=O)CN1C(=O)OC(C)(C)C.COC(=O)C1CCC(=O)N1C(=O)OC(C)(C)C.COC(=O)C1CCC(N=[N+]=[N-])CN1C(=O)OC(C)(C)C.COC(=O)C1CCC(O)CN1C(=O)OC(C)(C)C.COC(=O)C1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.CS(=O)(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.O=C([O-])C(F)(F)F.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)CC3)c12.[2H]CC.[2H]CC.[2H]CF
InChI	InChI=1S/C30H32ClN5O5.C27H28ClN5O4S.C27H26ClN5O4.C26H26ClN5O5S.C26H25ClN4O3.2C19H11Cl2N3O2.C14H25NO6S.C13H23NO7S.C12H20N4O4.2C12H22N4O2.C12H21NO5.C12H19NO5.C11H20N4O3.C11H22N2O3.C11H17NO5.C8H16N4S.C8H18N2O2S.2C4H8O.C3H8O.C2HF3O2.2C2H6.CH3F.CH4/c1-30(2,3)41-29(39)36-15-18(9-10-19(36)16-37)35-28-25-23(14-32-27(25)33-17-34-28)26(38)22-12-11-21(13-24(22)31)40-20-7-5-4-6-8-20;1-3-18-10-9-17(15-33(18)38(2,35)36)32-27-24-22(14-29-26(24)30-16-31-27)25(34)21-12-11-20(13-23(21)28)37-19-7-5-4-6-8-19;1-16(35)33-13-17(7-8-18(33)14-34)32-27-24-22(12-29-26(24)30-15-31-27)25(36)21-10-9-20(11-23(21)28)37-19-5-3-2-4-6-19;1-38(35,36)32-13-16(7-8-17(32)14-33)31-26-23-21(12-28-25(23)29-15-30-26)24(34)20-10-9-19(11-22(20)27)37-18-5-3-2-4-6-18;27-22-12-19(34-18-4-2-1-3-5-18)10-11-20(22)24(33)21-13-28-25-23(21)26(30-15-29-25)31-17-8-6-16(14-32)7-9-17;220-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-14(2,3)21-13(18)15-11(12(17)20-4)8-7-10(16)9-22(5,6)19;1-13(2,3)20-12(16)14-8-9(21-22(5,17)18)6-7-10(14)11(15)19-4;1-12(2,3)20-11(18)16-7-8(14-15-13)5-6-9(16)10(17)19-4;21-5-10-7-6-9(14-15-13)8-16(10)11(17)18-12(2,3)4;21-12(2,3)18-11(16)13-7-8(14)5-6-9(13)10(15)17-4;1-11(2,3)18-10(17)15-6-8(13-14-12)4-5-9(15)7-16;1-11(2,3)16-10(15)13-6-8(12)4-5-9(13)7-14;1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13;1-2-8-4-3-7(10-11-9)5-12(8)6-13;1-3-8-5-4-7(9)6-10(8)13(2,11)12;21-2-4-5-3-1;1-3(2)4;3-2(4,5)1(6)7;31-2;/h4-8,11-14,17-19,37H,9-10,15-16H2,1-3H3,(H2,32,33,34,35);4-8,11-14,16-18H,3,9-10,15H2,1-2H3,(H2,29,30,31,32);2-6,9-12,15,17-18,34H,7-8,13-14H2,1H3,(H2,29,30,31,32);2-6,9-12,15-17,33H,7-8,13-14H2,1H3,(H2,28,29,30,31);1-5,10-13,15-17,32H,6-9,14H2,(H2,28,29,30,31);21-10H,(H,22,23,24);9,11H,7-8H2,1-6H3,(H,15,18);9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3;29-10H,5-8H2,1-4H3;8-9,14H,5-7H2,1-4H3;9H,5-7H2,1-4H3;8-9,16H,4-7H2,1-3H3;8-9,14H,4-7,12H2,1-3H3;7H,5-6H2,1-4H3;7-8,13H,2-6H2,1H3;7-8H,3-6,9H2,1-2H3;21-4H2;3-4H,1-2H3;(H,6,7);21-2H3;1H3;1H4/p-1/i;;;;;;;;;;;;;;;;;;;;;;;31D;
InChIKey	CPMAOJZYGREABU-ZHQHSZCNSA-M
XLogP	59.34
TPSA	1790.38 Å²
H-Bond Donors	24
H-Bond Acceptors	102
Rotatable Bonds	71
Heavy Atoms	481
Complexity	—

Rule	Value
MW ≤ 500	7003.02
LogP ≤ 5	59.34
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	102

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions