C85H122Cl5N25O16S — CID 160654813
6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine-4-carboxamide;(2R)-2-aminopropan-1-ol;3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;(2R)-1-methoxypropan-2-ol;5-(1-methylimidazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine (PubChem CID 160654813) has the molecular formula C85H122Cl5N25O16S and a molecular weight of 1959.40 g/mol. Its IUPAC name is 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine-4-carboxamide;(2R)-2-aminopropan-1-ol;3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;(2R)-1-methoxypropan-2-ol;5-(1-methylimidazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine.
| Compound Name | 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine-4-carboxamide;(2R)-2-aminopropan-1-ol;3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;(2R)-1-methoxypropan-2-ol;5-(1-methylimidazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine |
|---|---|
| PubChem CID | 160654813 |
| Molecular Formula | C85H122Cl5N25O16S |
| Molecular Weight | 1959.40 g/mol |
| Exact Mass | 1955.77 |
| IUPAC Name | 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine-4-carboxamide;(2R)-2-aminopropan-1-ol;3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;(2R)-1-methoxypropan-2-ol;5-(1-methylimidazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine |
| SMILES | COC[C@@H](C)O.COC[C@@H](C)Oc1nc(C(=O)N[C@H](C)CO)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.COC[C@@H](C)Oc1nc(Cl)cc(Cl)n1.COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.CS(=O)(=O)c1nc(Cl)cc(Cl)n1.C[C@@H](N)CO.Cn1cnc(-c2cnc(N)c(OCC3CCNCC3)c2)c1 |
| InChI | InChI=1S/C27H38N8O5.C23H30ClN7O3.C15H21N5O.C8H10Cl2N2O2.C5H4Cl2N2O2S.C4H10O2.C3H9NO/c1-17(13-36)31-26(37)21-10-24(33-27(32-21)40-18(2)14-38-4)35-7-5-19(6-8-35)15-39-23-9-20(11-29-25(23)28)22-12-34(3)16-30-22;1-15(12-32-3)34-23-28-20(24)9-21(29-23)31-6-4-16(5-7-31)13-33-19-8-17(10-26-22(19)25)18-11-30(2)14-27-18;1-20-8-13(19-10-20)12-6-14(15(16)18-7-12)21-9-11-2-4-17-5-3-11;1-5(4-13-2)14-8-11-6(9)3-7(10)12-8;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4(5)3-6-2;1-3(4)2-5/h9-12,16-19,36H,5-8,13-15H2,1-4H3,(H2,28,29)(H,31,37);8-11,14-16H,4-7,12-13H2,1-3H3,(H2,25,26);6-8,10-11,17H,2-5,9H2,1H3,(H2,16,18);3,5H,4H2,1-2H3;2H,1H3;4-5H,3H2,1-2H3;3,5H,2,4H2,1H3/t17-,18-;15-;;5-;;4-;3-/m11.1.11/s1 |
| InChIKey | RKXDGCNOUXHABJ-CCRJEEFSSA-N |
| XLogP | 9.06 |
| TPSA | 534.07 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1959.40 |
| LogP ≤ 5 | 9.06 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 40 |