C127H147F3N30O12 — CID 158082013
(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-3,4-dimethylpent-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide;(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]but-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropylbut-2-enamide (PubChem CID 158082013) has the molecular formula C127H147F3N30O12 and a molecular weight of 2342.76 g/mol. Its IUPAC name is (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-3,4-dimethylpent-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide;(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]but-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropylbut-2-enamide.
| Compound Name | (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-3,4-dimethylpent-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide;(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]but-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropylbut-2-enamide |
|---|---|
| PubChem CID | 158082013 |
| Molecular Formula | C127H147F3N30O12 |
| Molecular Weight | 2342.76 g/mol |
| Exact Mass | 2341.18 |
| IUPAC Name | (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-3,4-dimethylpent-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide;(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]but-2-enamide;(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropylbut-2-enamide |
| SMILES | C/C(=C/C(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(C)C.C/C(=C/C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C1CC1.C/C=C/C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1.CC(C)/C(=C/C(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F |
| InChI | InChI=1S/C33H36F3N7O3.C33H39N7O3.C32H38N8O3.C29H34N8O3/c1-21(2)27(33(34,35)36)18-30(44)40-26-5-3-22(4-6-26)15-31(45)43-9-7-23(8-10-43)24-16-28(25-19-38-32(37)39-20-25)41-29(17-24)42-11-13-46-14-12-42;1-22(2)23(3)16-31(41)37-28-6-4-24(5-7-28)17-32(42)40-10-8-25(9-11-40)26-18-29(27-20-35-33(34)36-21-27)38-30(19-26)39-12-14-43-15-13-39;1-22(24-4-5-24)16-30(41)36-26-6-2-23(3-7-26)17-31(42)40-10-8-38(9-11-40)27-18-28(25-20-34-32(33)35-21-25)37-29(19-27)39-12-14-43-15-13-39;1-2-3-27(38)33-23-6-4-21(5-7-23)16-28(39)37-10-8-35(9-11-37)24-17-25(22-19-31-29(30)32-20-22)34-26(18-24)36-12-14-40-15-13-36/h3-7,16-21H,8-15H2,1-2H3,(H,40,44)(H2,37,38,39);4-8,16,18-22H,9-15,17H2,1-3H3,(H,37,41)(H2,34,35,36);2-3,6-7,16,18-21,24H,4-5,8-15,17H2,1H3,(H,36,41)(H2,33,34,35);2-7,17-20H,8-16H2,1H3,(H,33,38)(H2,30,31,32)/b27-18-;23-16-;22-16-;3-2+ |
| InChIKey | FNBJSPQFGASHAT-DJOBDIJBSA-N |
| XLogP | 14.76 |
| TPSA | 512.76 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2342.76 |
| LogP ≤ 5 | 14.76 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|