C98H126F12N28O15 — CID 159551691
4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 159551691) has the molecular formula C98H126F12N28O15 and a molecular weight of 2164.24 g/mol. Its IUPAC name is 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.
| Compound Name | 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 159551691 |
| Molecular Formula | C98H126F12N28O15 |
| Molecular Weight | 2164.24 g/mol |
| Exact Mass | 2162.98 |
| IUPAC Name | 4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-3-carboxamide;(2S)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;(2R)-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide |
| SMILES | CN(C)[C@@H]1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)C1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC(=O)[C@@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)[C@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 |
| InChI | InChI=1S/C25H32F3N7O4.C25H34F3N7O3.2C24H30F3N7O4/c26-25(27,28)39-21-6-2-1-4-17(21)13-31-24-32-14-20(35(37)38)23(33-24)30-12-16-7-9-19(10-8-16)34-11-3-5-18(15-34)22(29)36;1-33(2)20-11-12-34(16-20)19-9-7-17(8-10-19)13-29-23-21(35(36)37)15-31-24(32-23)30-14-18-5-3-4-6-22(18)38-25(26,27)28;2*25-24(26,27)38-20-6-2-1-4-16(20)13-30-23-31-14-19(34(36)37)22(32-23)29-12-15-7-9-17(10-8-15)33-11-3-5-18(33)21(28)35/h1-2,4,6,14,16,18-19H,3,5,7-13,15H2,(H2,29,36)(H2,30,31,32,33);3-6,15,17,19-20H,7-14,16H2,1-2H3,(H2,29,30,31,32);2*1-2,4,6,14-15,17-18H,3,5,7-13H2,(H2,28,35)(H2,29,30,31,32)/t;17?,19?,20-;2*15?,17?,18-/m.110/s1 |
| InChIKey | MFLZQYNGIOJXEJ-KCIGNSKZSA-N |
| XLogP | 16.20 |
| TPSA | 554.31 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2164.24 |
| LogP ≤ 5 | 16.20 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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