C156H174F11N29O14 — CID 159992983
1-[[6-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenoxy]pyrimidin-4-yl]amino]but-3-en-2-one;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobut-3-enyl)pyrimidin-4-yl]oxybenzamide (PubChem CID 159992983) has the molecular formula C156H174F11N29O14 and a molecular weight of 2888.27 g/mol. Its IUPAC name is 1-[[6-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenoxy]pyrimidin-4-yl]amino]but-3-en-2-one;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobut-3-enyl)pyrimidin-4-yl]oxybenzamide.
| Compound Name | 1-[[6-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenoxy]pyrimidin-4-yl]amino]but-3-en-2-one;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobut-3-enyl)pyrimidin-4-yl]oxybenzamide |
|---|---|
| PubChem CID | 159992983 |
| Molecular Formula | C156H174F11N29O14 |
| Molecular Weight | 2888.27 g/mol |
| Exact Mass | 2886.36 |
| IUPAC Name | 1-[[6-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenoxy]pyrimidin-4-yl]amino]but-3-en-2-one;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobut-3-enyl)pyrimidin-4-yl]oxybenzamide |
| SMILES | C=CC(=O)CNc1cc(Oc2cc(C(=O)Cc3ccc(CN4CCN(CC)CC4)c(C(C)(F)F)c3)ccc2C)ncn1.C=CC(=O)Cc1cc(Oc2cc(C(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)ccc2C)ncn1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cnoc5)ncn4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4ccnc(Nc5cnn(C)c5)n4)c3)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4ccnc(Nc5cnoc5)n4)c3)cc2C(C)(F)F)CC1 |
| InChI | InChI=1S/C32H37F2N7O2.C32H37F2N5O3.2C31H34F2N6O3.C30H32F3N5O3/c1-5-40-12-14-41(15-13-40)20-25-9-7-23(16-27(25)32(3,33)34)17-28(42)24-8-6-22(2)29(18-24)43-30-10-11-35-31(38-30)37-26-19-36-39(4)21-26;1-5-26(40)19-35-30-18-31(37-21-36-30)42-29-17-24(9-7-22(29)3)28(41)16-23-8-10-25(27(15-23)32(4,33)34)20-39-13-11-38(6-2)12-14-39;1-4-38-9-11-39(12-10-38)18-24-8-6-22(13-26(24)31(3,32)33)14-27(40)23-7-5-21(2)28(15-23)42-30-16-29(34-20-35-30)37-25-17-36-41-19-25;1-4-38-11-13-39(14-12-38)19-24-8-6-22(15-26(24)31(3,32)33)16-27(40)23-7-5-21(2)28(17-23)42-29-9-10-34-30(37-29)36-25-18-35-41-20-25;1-4-25(39)15-24-17-28(35-19-34-24)41-27-14-21(7-6-20(27)3)29(40)36-23-9-8-22(26(16-23)30(31,32)33)18-38-12-10-37(5-2)11-13-38/h6-11,16,18-19,21H,5,12-15,17,20H2,1-4H3,(H,35,37,38);5,7-10,15,17-18,21H,1,6,11-14,16,19-20H2,2-4H3,(H,35,36,37);5-8,13,15-17,19-20H,4,9-12,14,18H2,1-3H3,(H,34,35,37);5-10,15,17-18,20H,4,11-14,16,19H2,1-3H3,(H,34,36,37);4,6-9,14,16-17,19H,1,5,10-13,15,18H2,2-3H3,(H,36,40) |
| InChIKey | OHELLRLPPDAKJY-UHFFFAOYSA-N |
| XLogP | 28.40 |
| TPSA | 456.97 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 210 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2888.27 |
| LogP ≤ 5 | 28.40 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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