Question 1

What is the IUPAC name of 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

Accepted Answer

The IUPAC name of 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate (CID 159763504) is 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate.

Question 2

What is the SMILES notation for 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

Accepted Answer

The canonical SMILES for 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate is CC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)ncn2)c1N.CNC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)NC)cnn4C)c3N)ncn2)c1N.COC(=O)c1c(C)n[nH]c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4[nH]nc(C)c4C(=O)CO)c3N)ncn2)c1N.COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)CO)c3N)nc(O)n2)c1N.COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)CO)c3N)n2)c1N.Cc1nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)N(C)C)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)N(C)C)cnn1C.Cc1nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)c5ccccc5)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)c2ccccc2)cnn1C.Cc1nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(N)=O)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(N)=O)cnn1C.

Question 3

What is the InChIKey of 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

Accepted Answer

The InChIKey is NFEXQACMZPGJHL-LDRCZQGZSA-N. The full InChI is InChI=1S/C34H30N16O2.C26H32N18O2.C24H28N18O2.C24H26N16O4.C24H26N16O2.C22H24N18O2.C22H22N16O5.C21H21N17O5/c1-19-27(41-43-33-23(16-39-47(33)3)29(51)21-11-7-5-8-12-21)31(35)49(45-19)25-15-26(38-18-37-25)50-32(36)28(20(2)46-50)42-44-34-24(17-40-48(34)4)30(52)22-13-9-6-10-14-22;1-13-19(33-35-23-15(10-31-41(23)7)25(45)39(3)4)21(27)43(37-13)17-9-18(30-12-29-17)44-22(28)20(14(2)38-44)34-36-24-16(11-32-42(24)8)26(46)40(5)6;1-11-17(33-35-21-13(23(43)27-3)8-31-39(21)5)19(25)41(37-11)15-7-16(30-10-29-15)42-20(26)18(12(2)38-42)34-36-22-14(24(44)28-4)9-32-40(22)6;1-9-16(13(42)7-41)22(33-29-9)35-31-18-11(3)37-39(20(18)25)14-6-15(28-8-27-14)40-21(26)19(12(4)38-40)32-36-23-17(24(43)44-5)10(2)30-34-23;1-11-19(31-33-23-15(13(3)41)8-29-37(23)5)21(25)39(35-11)17-7-18(28-10-27-17)40-22(26)20(12(2)36-40)32-34-24-16(14(4)42)9-30-38(24)6;1-9-15(31-33-21-11(19(25)41)6-29-37(21)3)17(23)39(35-9)13-5-14(28-8-27-13)40-18(24)16(10(2)36-40)32-34-22-12(20(26)42)7-30-38(22)4;1-8-15(29-33-19-10(5-25-31-19)12(40)7-39)17(23)37(35-8)13-4-14(28-22(42)27-13)38-18(24)16(9(2)36-38)30-34-20-11(6-26-32-20)21(41)43-3;1-7-12(29-33-16-9(4-24-31-16)11(40)6-39)14(22)37(35-7)19-26-20(28-21(42)27-19)38-15(23)13(8(2)36-38)30-34-17-10(5-25-32-17)18(41)43-3/h5-18H,35-36H2,1-4H3;9-12H,27-28H2,1-8H3;7-10H,25-26H2,1-6H3,(H,27,43)(H,28,44);6,8,41H,7,25-26H2,1-5H3,(H,29,33)(H,30,34);7-10H,25-26H2,1-6H3;5-8H,23-24H2,1-4H3,(H2,25,41)(H2,26,42);4-6,39H,7,23-24H2,1-3H3,(H,25,31)(H,26,32)(H,27,28,42);4-5,39H,6,22-23H2,1-3H3,(H,24,31)(H,25,32)(H,26,27,28,42)/b43-41+,44-42+;2*35-33+,36-34+;35-31+,36-32+;2*33-31+,34-32+;2*33-29+,34-30+.

Question 4

What are the key properties of 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate?

Accepted Answer

1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 4851.76 g/mol, XLogP of 18.85, 69 rotatable bonds, 31 hydrogen bond donors, and 147 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 159763504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate
PubChem CID	159763504
Molecular Formula	C197H209N135O24
Molecular Weight	4851.76 g/mol
Exact Mass	4848.93
IUPAC Name	1-[5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]ethanone;[5-[[5-amino-1-[6-[5-amino-4-[(4-benzoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazol-4-yl]-phenylmethanone;5-[[5-amino-1-[6-[5-amino-4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-4-[[4-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,N,1-trimethylpyrazole-4-carboxamide;5-[[5-amino-1-[6-[5-amino-3-methyl-4-[[1-methyl-4-(methylcarbamoyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-N,1-dimethylpyrazole-4-carboxamide;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-3-methyl-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-hydroxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate;methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1H-pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1H-pyrazole-4-carboxylate
SMILES	CC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)ncn2)c1N.CNC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)NC)cnn4C)c3N)ncn2)c1N.COC(=O)c1c(C)n[nH]c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4[nH]nc(C)c4C(=O)CO)c3N)ncn2)c1N.COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)CO)c3N)nc(O)n2)c1N.COC(=O)c1cn[nH]c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4[nH]ncc4C(=O)CO)c3N)n2)c1N.Cc1nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)N(C)C)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)N(C)C)cnn1C.Cc1nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)c5ccccc5)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)c2ccccc2)cnn1C.Cc1nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(N)=O)cnn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(N)=O)cnn1C
InChI	InChI=1S/C34H30N16O2.C26H32N18O2.C24H28N18O2.C24H26N16O4.C24H26N16O2.C22H24N18O2.C22H22N16O5.C21H21N17O5/c1-19-27(41-43-33-23(16-39-47(33)3)29(51)21-11-7-5-8-12-21)31(35)49(45-19)25-15-26(38-18-37-25)50-32(36)28(20(2)46-50)42-44-34-24(17-40-48(34)4)30(52)22-13-9-6-10-14-22;1-13-19(33-35-23-15(10-31-41(23)7)25(45)39(3)4)21(27)43(37-13)17-9-18(30-12-29-17)44-22(28)20(14(2)38-44)34-36-24-16(11-32-42(24)8)26(46)40(5)6;1-11-17(33-35-21-13(23(43)27-3)8-31-39(21)5)19(25)41(37-11)15-7-16(30-10-29-15)42-20(26)18(12(2)38-42)34-36-22-14(24(44)28-4)9-32-40(22)6;1-9-16(13(42)7-41)22(33-29-9)35-31-18-11(3)37-39(20(18)25)14-6-15(28-8-27-14)40-21(26)19(12(4)38-40)32-36-23-17(24(43)44-5)10(2)30-34-23;1-11-19(31-33-23-15(13(3)41)8-29-37(23)5)21(25)39(35-11)17-7-18(28-10-27-17)40-22(26)20(12(2)36-40)32-34-24-16(14(4)42)9-30-38(24)6;1-9-15(31-33-21-11(19(25)41)6-29-37(21)3)17(23)39(35-9)13-5-14(28-8-27-13)40-18(24)16(10(2)36-40)32-34-22-12(20(26)42)7-30-38(22)4;1-8-15(29-33-19-10(5-25-31-19)12(40)7-39)17(23)37(35-8)13-4-14(28-22(42)27-13)38-18(24)16(9(2)36-38)30-34-20-11(6-26-32-20)21(41)43-3;1-7-12(29-33-16-9(4-24-31-16)11(40)6-39)14(22)37(35-7)19-26-20(28-21(42)27-19)38-15(23)13(8(2)36-38)30-34-17-10(5-25-32-17)18(41)43-3/h5-18H,35-36H2,1-4H3;9-12H,27-28H2,1-8H3;7-10H,25-26H2,1-6H3,(H,27,43)(H,28,44);6,8,41H,7,25-26H2,1-5H3,(H,29,33)(H,30,34);7-10H,25-26H2,1-6H3;5-8H,23-24H2,1-4H3,(H2,25,41)(H2,26,42);4-6,39H,7,23-24H2,1-3H3,(H,25,31)(H,26,32)(H,27,28,42);4-5,39H,6,22-23H2,1-3H3,(H,24,31)(H,25,32)(H,26,27,28,42)/b43-41+,44-42+;235-33+,36-34+;35-31+,36-32+;233-31+,34-32+;2*33-29+,34-30+
InChIKey	NFEXQACMZPGJHL-LDRCZQGZSA-N
XLogP	18.85
TPSA	2150.91 Å²
H-Bond Donors	31
H-Bond Acceptors	147
Rotatable Bonds	69
Heavy Atoms	356
Complexity	—

Rule	Value
MW ≤ 500	4851.76
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	147

Molecular Properties

Lipinski Rule of Five

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