C175H208F3N35O6S3 — CID 159012478
4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(methylaminomethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[3-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 159012478) has the molecular formula C175H208F3N35O6S3 and a molecular weight of 3051.02 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(methylaminomethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[3-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.
| Compound Name | 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(methylaminomethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[3-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine |
|---|---|
| PubChem CID | 159012478 |
| Molecular Formula | C175H208F3N35O6S3 |
| Molecular Weight | 3051.02 g/mol |
| Exact Mass | 3048.62 |
| IUPAC Name | 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(methylaminomethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[5-[3-methyl-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine |
| SMILES | CNCc1c(C)cccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1.CNCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)c1C.CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1.CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)s1.Cc1cc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc(C(F)(F)F)c1.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C)C(=O)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)c1C |
| InChI | InChI=1S/C28H33N5OS.C27H31N5OS.C26H30N6OS.C24H29N5O.C24H31N5O.C23H25F3N4O.C23H29N5/c1-18-6-5-7-23(25(18)17-29-4)27-11-10-26(35-27)20(3)30-28-24-16-21(33-12-14-34-15-13-33)8-9-22(24)19(2)31-32-28;1-18-22-9-8-21(32-12-14-33-15-13-32)16-24(22)27(31-30-18)29-19(2)25-10-11-26(34-25)23-7-5-4-6-20(23)17-28-3;1-17-22-16-28-25(32-10-12-33-13-11-32)14-21(22)26(31-30-17)29-18(2)23-8-9-24(34-23)20-7-5-4-6-19(20)15-27-3;1-15-7-6-8-20(16(15)2)17(3)25-24-22-13-19(9-10-21(22)18(4)26-27-24)29-12-11-28(5)23(30)14-29;1-16-19(15-25-4)6-5-7-21(16)17(2)26-24-23-14-20(29-10-12-30-13-11-29)8-9-22(23)18(3)27-28-24;1-14-10-17(12-18(11-14)23(24,25)26)15(2)27-22-21-13-19(30-6-8-31-9-7-30)4-5-20(21)16(3)28-29-22;1-15-6-5-7-20(16(15)2)17(3)25-23-22-14-19(28-12-10-24-11-13-28)8-9-21(22)18(4)26-27-23/h5-11,16,20,29H,12-15,17H2,1-4H3,(H,30,32);4-11,16,19,28H,12-15,17H2,1-3H3,(H,29,31);4-9,14,16,18,27H,10-13,15H2,1-3H3,(H,29,31);6-10,13,17H,11-12,14H2,1-5H3,(H,25,27);5-9,14,17,25H,10-13,15H2,1-4H3,(H,26,28);4-5,10-13,15H,6-9H2,1-3H3,(H,27,29);5-9,14,17,24H,10-13H2,1-4H3,(H,25,27)/t20-;19-;18-;2*17-;15-;17-/m1111111/s1 |
| InChIKey | JSQZRNARHGYQQQ-RGXHEYCQSA-N |
| XLogP | 33.29 |
| TPSA | 426.85 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3051.02 |
| LogP ≤ 5 | 33.29 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 43 |