C98H104F2N22O4 — CID 160995669
[2-(5-fluoropyrimidin-2-yl)-5-methyl-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyridin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyridin-2-yl-3-pyridinyl)methanone (PubChem CID 160995669) has the molecular formula C98H104F2N22O4 and a molecular weight of 1692.06 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)-5-methyl-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyridin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyridin-2-yl-3-pyridinyl)methanone.
| Compound Name | [2-(5-fluoropyrimidin-2-yl)-5-methyl-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyridin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyridin-2-yl-3-pyridinyl)methanone |
|---|---|
| PubChem CID | 160995669 |
| Molecular Formula | C98H104F2N22O4 |
| Molecular Weight | 1692.06 g/mol |
| Exact Mass | 1690.86 |
| IUPAC Name | [2-(5-fluoropyrimidin-2-yl)-5-methyl-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyridin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyridin-2-yl-3-pyridinyl)methanone |
| SMILES | Cc1ccc(NC2CC3CCC2N(C(=O)c2cc(C)cnc2-c2ncc(F)cn2)C3)nc1.Cc1ccc(NC2CC3CCC2N(C(=O)c2ccc(C)nc2-c2ccccn2)C3)nc1.Cc1ccc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ccccn2)C3)nc1.Cc1ccc(NC2CC3CCC2N(C(=O)c2nccc(C)c2-c2ncc(F)cn2)C3)nc1 |
| InChI | InChI=1S/2C25H27N5O.2C24H25FN6O/c1-16-6-11-23(27-14-16)29-21-13-18-8-10-22(21)30(15-18)25(31)19-9-7-17(2)28-24(19)20-5-3-4-12-26-20;1-16-6-9-23(27-13-16)29-21-12-18-7-8-22(21)30(15-18)25(31)24-19(11-17(2)14-28-24)20-5-3-4-10-26-20;1-14-3-6-21(26-9-14)30-19-8-16-4-5-20(19)31(13-16)24(32)18-7-15(2)10-27-22(18)23-28-11-17(25)12-29-23;1-14-3-6-20(27-10-14)30-18-9-16-4-5-19(18)31(13-16)24(32)22-21(15(2)7-8-26-22)23-28-11-17(25)12-29-23/h3-7,9,11-12,14,18,21-22H,8,10,13,15H2,1-2H3,(H,27,29);3-6,9-11,13-14,18,21-22H,7-8,12,15H2,1-2H3,(H,27,29);3,6-7,9-12,16,19-20H,4-5,8,13H2,1-2H3,(H,26,30);3,6-8,10-12,16,18-19H,4-5,9,13H2,1-2H3,(H,27,30) |
| InChIKey | TVFFVTCFIRMCEN-UHFFFAOYSA-N |
| XLogP | 16.11 |
| TPSA | 309.82 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 126 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1692.06 |
| LogP ≤ 5 | 16.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |