C103H127Cl4N27O12 — CID 167707147
2-[6-[[5-chloro-2-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167707147) has the molecular formula C103H127Cl4N27O12 and a molecular weight of 2077.14 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
| Compound Name | 2-[6-[[5-chloro-2-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide |
|---|---|
| PubChem CID | 167707147 |
| Molecular Formula | C103H127Cl4N27O12 |
| Molecular Weight | 2077.14 g/mol |
| Exact Mass | 2073.89 |
| IUPAC Name | 2-[6-[[5-chloro-2-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide |
| SMILES | CNC(=O)COc1cc2cc(Nc3nc(N4CC5C(C)C5C4)ncc3Cl)ccc2n(C(C)C)c1=O.CNC(=O)COc1cc2cc(Nc3nc(N4CCC5(CC4)CN(C)C5)ncc3Cl)ccc2n(C(C)C)c1=O.CNC(=O)COc1cc2cc(Nc3nc(N4CCC5(CCN(C)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(C)c1=O |
| InChI | InChI=1S/C29H38ClN7O3.C27H34ClN7O3.C25H29ClN6O3.C22H26ClN7O3/c1-19(2)37-23-6-5-21(15-20(23)16-24(27(37)39)40-18-25(38)31-3)33-26-22(30)17-32-28(34-26)36-13-9-29(10-14-36)7-11-35(4)12-8-29;1-17(2)35-21-6-5-19(11-18(21)12-22(25(35)37)38-14-23(36)29-3)31-24-20(28)13-30-26(32-24)34-9-7-27(8-10-34)15-33(4)16-27;1-13(2)32-20-6-5-16(7-15(20)8-21(24(32)34)35-12-22(33)27-4)29-23-19(26)9-28-25(30-23)31-10-17-14(3)18(17)11-31;1-24-19(31)13-33-18-11-14-10-15(4-5-17(14)29(3)21(18)32)26-20-16(23)12-25-22(27-20)30-8-6-28(2)7-9-30/h5-6,15-17,19H,7-14,18H2,1-4H3,(H,31,38)(H,32,33,34);5-6,11-13,17H,7-10,14-16H2,1-4H3,(H,29,36)(H,30,31,32);5-9,13-14,17-18H,10-12H2,1-4H3,(H,27,33)(H,28,29,30);4-5,10-12H,6-9,13H2,1-3H3,(H,24,31)(H,25,26,27) |
| InChIKey | ZGNUPJKIGZIVJC-UHFFFAOYSA-N |
| XLogP | 12.83 |
| TPSA | 415.24 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2077.14 |
| LogP ≤ 5 | 12.83 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 35 |