C172H186F10N33O8+ — CID 157362495
2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(6-ethylnaphthalen-2-yl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[(1-methyl-3-propylimidazol-1-ium-4-yl)methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-1-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-2-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 157362495) has the molecular formula C172H186F10N33O8+ and a molecular weight of 3033.58 g/mol. Its IUPAC name is 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(6-ethylnaphthalen-2-yl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[(1-methyl-3-propylimidazol-1-ium-4-yl)methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-1-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-2-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide.
| Compound Name | 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(6-ethylnaphthalen-2-yl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[(1-methyl-3-propylimidazol-1-ium-4-yl)methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-1-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-2-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide |
|---|---|
| PubChem CID | 157362495 |
| Molecular Formula | C172H186F10N33O8+ |
| Molecular Weight | 3033.58 g/mol |
| Exact Mass | 3031.50 |
| IUPAC Name | 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(6-ethylnaphthalen-2-yl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[(1-methyl-3-propylimidazol-1-ium-4-yl)methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-1-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-2-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide |
| SMILES | CCCn1c[n+](C)cc1CN(C)c1ncnc(CCc2ccc(CC(N)=O)cc2)c1F.CCN(Cc1cn(CC)nc1C)c1ncnc(CCc2ccc(CC(N)=O)cc2)c1F.CCc1ccc2cc(CN(C)c3ncnc(CCc4ccc(CC(N)=O)cc4)c3F)ccc2c1.CN(Cc1ccc2ccccc2c1)c1ncnc(CCc2ccc(CC(N)=O)cc2)c1F.CN(Cc1cccc2ccccc12)c1ncnc(CCc2ccc(CC(N)=O)cc2)c1F.CN(Cc1ccccc1OC(F)(F)F)c1ncnc(CCc2ccc(CC(N)=O)cc2)c1F.Cn1ccc(CN(c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1 |
| InChI | InChI=1S/C28H29FN4O.2C26H25FN4O.C23H22F4N4O2.2C23H29FN6O.C23H26FN5O/c1-3-19-8-11-24-15-22(9-12-23(24)14-19)17-33(2)28-27(29)25(31-18-32-28)13-10-20-4-6-21(7-5-20)16-26(30)34;1-31(16-21-7-4-6-20-5-2-3-8-22(20)21)26-25(27)23(29-17-30-26)14-13-18-9-11-19(12-10-18)15-24(28)32;1-31(16-20-10-12-21-4-2-3-5-22(21)14-20)26-25(27)23(29-17-30-26)13-11-18-6-8-19(9-7-18)15-24(28)32;1-31(13-17-4-2-3-5-19(17)33-23(25,26)27)22-21(24)18(29-14-30-22)11-10-15-6-8-16(9-7-15)12-20(28)32;1-4-11-30-16-28(2)13-19(30)14-29(3)23-22(24)20(26-15-27-23)10-9-17-5-7-18(8-6-17)12-21(25)31;1-4-29(13-19-14-30(5-2)28-16(19)3)23-22(24)20(26-15-27-23)11-10-17-6-8-18(9-7-17)12-21(25)31;1-28-11-10-18(13-28)14-29(19-7-8-19)23-22(24)20(26-15-27-23)9-6-16-2-4-17(5-3-16)12-21(25)30/h4-9,11-12,14-15,18H,3,10,13,16-17H2,1-2H3,(H2,30,34);2-12,17H,13-16H2,1H3,(H2,28,32);2-10,12,14,17H,11,13,15-16H2,1H3,(H2,28,32);2-9,14H,10-13H2,1H3,(H2,28,32);5-8,13,15-16H,4,9-12,14H2,1-3H3,(H-,25,31);6-9,14-15H,4-5,10-13H2,1-3H3,(H2,25,31);2-5,10-11,13,15,19H,6-9,12,14H2,1H3,(H2,25,30)/p+1 |
| InChIKey | OAXIMGDRFILXMS-UHFFFAOYSA-O |
| XLogP | 25.20 |
| TPSA | 545.56 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3033.58 |
| LogP ≤ 5 | 25.20 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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