C174H234F15N33O25S5 — CID 163446027
methane;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide (PubChem CID 163446027) has the molecular formula C174H234F15N33O25S5 and a molecular weight of 3633.30 g/mol. Its IUPAC name is methane;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide.
| Compound Name | methane;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide |
|---|---|
| PubChem CID | 163446027 |
| Molecular Formula | C174H234F15N33O25S5 |
| Molecular Weight | 3633.30 g/mol |
| Exact Mass | 3630.64 |
| IUPAC Name | methane;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide |
| SMILES | C.C.C.C.CCC(=O)CCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)CCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1 |
| InChI | InChI=1S/C36H47F3N6O7S.C35H46F3N7O4S.C33H42F3N7O6S.C33H42F3N7O4S.C33H41F3N6O4S.4CH4/c1-3-30(46)7-5-18-50-20-22-52-23-21-51-19-17-44-13-15-45(16-14-44)34(47)28-9-11-29(12-10-28)42-35-41-26-32(36(37,38)39)33(43-35)40-25-27-6-4-8-31(24-27)53(2,48)49;1-3-31(46)39-17-8-6-4-5-7-9-18-44-19-21-45(22-20-44)33(47)27-13-15-28(16-14-27)42-34-41-25-30(35(36,37)38)32(43-34)40-24-26-11-10-12-29(23-26)50(2,48)49;1-3-29(44)37-11-17-48-19-20-49-18-16-42-12-14-43(15-13-42)31(45)25-7-9-26(10-8-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-5-4-6-27(21-24)50(2,46)47;1-3-29(44)37-15-6-4-5-7-16-42-17-19-43(20-18-42)31(45)25-11-13-26(14-12-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-9-8-10-27(21-24)48(2,46)47;1-3-27(43)10-6-4-5-7-16-41-17-19-42(20-18-41)31(44)25-12-14-26(15-13-25)39-32-38-23-29(33(34,35)36)30(40-32)37-22-24-9-8-11-28(21-24)47(2,45)46;;;;/h4,6,8-12,24,26H,3,5,7,13-23,25H2,1-2H3,(H2,40,41,42,43);10-16,23,25H,3-9,17-22,24H2,1-2H3,(H,39,46)(H2,40,41,42,43);4-10,21,23H,3,11-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);8-14,21,23H,3-7,15-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);8-9,11-15,21,23H,3-7,10,16-20,22H2,1-2H3,(H2,37,38,39,40);4*1H4 |
| InChIKey | BCPHNSCASSGZPX-UHFFFAOYSA-N |
| XLogP | 27.86 |
| TPSA | 705.24 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 85 |
| Heavy Atoms | 252 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3633.30 |
| LogP ≤ 5 | 27.86 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|