C128H141F6N30O6+ — CID 158635496
(2-amino-3-pyridinyl)-[6-[3-(2,6-dimethylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[4-[(2R)-2-propan-2-ylpiperidin-4-yl]-1-(trifluoromethyl)pyrimidin-1-ium-2-yl]methanone (PubChem CID 158635496) has the molecular formula C128H141F6N30O6+ and a molecular weight of 2309.73 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[3-(2,6-dimethylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[4-[(2R)-2-propan-2-ylpiperidin-4-yl]-1-(trifluoromethyl)pyrimidin-1-ium-2-yl]methanone.
| Compound Name | (2-amino-3-pyridinyl)-[6-[3-(2,6-dimethylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[4-[(2R)-2-propan-2-ylpiperidin-4-yl]-1-(trifluoromethyl)pyrimidin-1-ium-2-yl]methanone |
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| PubChem CID | 158635496 |
| Molecular Formula | C128H141F6N30O6+ |
| Molecular Weight | 2309.73 g/mol |
| Exact Mass | 2308.15 |
| IUPAC Name | (2-amino-3-pyridinyl)-[6-[3-(2,6-dimethylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[4-[(2R)-2-propan-2-ylpiperidin-4-yl]-1-(trifluoromethyl)pyrimidin-1-ium-2-yl]methanone |
| SMILES | CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.CC(C)[C@H]1CC(c2cc[n+](C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.Cc1ccc(C2CN(c3cccc(C(=O)c4cccnc4N)n3)CCN2)cc1.Cc1cccc(C)c1C1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1.Cc1cccc(C2CN(c3cccc(C(=O)c4cccnc4N)n3)CCN2)c1.Cc1ccccc1C1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1 |
| InChI | InChI=1S/C23H25N5O.3C22H23N5O.C20H24F3N5O.C19H22F3N5O/c1-15-6-3-7-16(2)21(15)19-14-28(13-12-25-19)20-10-4-9-18(27-20)22(29)17-8-5-11-26-23(17)24;1-15-5-2-6-16(13-15)19-14-27(12-11-24-19)20-9-3-8-18(26-20)21(28)17-7-4-10-25-22(17)23;1-15-7-9-16(10-8-15)19-14-27(13-12-24-19)20-6-2-5-18(26-20)21(28)17-4-3-11-25-22(17)23;1-15-6-2-3-7-16(15)19-14-27(13-12-24-19)20-10-4-9-18(26-20)21(28)17-8-5-11-25-22(17)23;1-12(2)10-13-11-28(9-8-25-13)16-6-5-15(20(21,22)23)17(27-16)18(29)14-4-3-7-26-19(14)24;1-11(2)15-10-12(5-8-24-15)14-6-9-27(19(20,21)22)18(26-14)16(28)13-4-3-7-25-17(13)23/h3-11,19,25H,12-14H2,1-2H3,(H2,24,26);2-10,13,19,24H,11-12,14H2,1H3,(H2,23,25);2*2-11,19,24H,12-14H2,1H3,(H2,23,25);3-7,12-13,25H,8-11H2,1-2H3,(H2,24,26);3-4,6-7,9,11-12,15,24H,5,8,10H2,1-2H3,(H-,23,25,28)/p+1/t;;;;13-;12?,15-/m....01/s1 |
| InChIKey | KMLCPDAAMJAQFS-FVKQMVCOSA-O |
| XLogP | 16.98 |
| TPSA | 505.48 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 170 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2309.73 |
| LogP ≤ 5 | 16.98 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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