1-[(3R,4S)-4-[[8-(azetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(trideuteriomethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
C105H112Cl2F6N20O18 — CID 159412816
Data last refreshed: (MolForge compound catalog, from PubChem)
About 1-[(3R,4S)-4-[[8-(azetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(trideuteriomethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
1-[(3R,4S)-4-[[8-(azetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(trideuteriomethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159412816) has the molecular formula C105H112Cl2F6N20O18 and a molecular weight of 2130.09 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[8-(azetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(trideuteriomethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.
Molecular Properties
| Compound Name | 1-[(3R,4S)-4-[[8-(azetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(trideuteriomethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one |
|---|---|
| PubChem CID | 159412816 |
| Molecular Formula | C105H112Cl2F6N20O18 |
| Molecular Weight | 2130.09 g/mol |
| Exact Mass | 2127.79 |
| IUPAC Name | 1-[(3R,4S)-4-[[8-(azetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(trideuteriomethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one |
| SMILES | C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CC(C)(O)C3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCC(C)(O)C3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCC3)c2n1.[2H]C([2H])([2H])Nc1nc(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(N[C@@H]3COC[C@@H]3CC(=O)C=C)nc12 |
| InChI | InChI=1S/C28H31F2N5O5.C27H29F2N5O5.C26H27F2N5O4.C24H25Cl2N5O4/c1-5-17(36)8-16-12-40-13-19(16)33-27-31-11-15-9-18(22-23(29)20(38-3)10-21(39-4)24(22)30)32-26(25(15)34-27)35-7-6-28(2,37)14-35;1-5-16(35)6-15-10-39-11-18(15)32-26-30-9-14-7-17(21-22(28)19(37-3)8-20(38-4)23(21)29)31-25(24(14)33-26)34-12-27(2,36)13-34;1-4-16(34)8-15-12-37-13-18(15)31-26-29-11-14-9-17(30-25(24(14)32-26)33-6-5-7-33)21-22(27)19(35-2)10-20(36-3)23(21)28;1-5-14(32)6-13-10-35-11-16(13)30-24-28-9-12-7-15(29-23(27-2)22(12)31-24)19-20(25)17(33-3)8-18(34-4)21(19)26/h5,9-11,16,19,37H,1,6-8,12-14H2,2-4H3,(H,31,33,34);5,7-9,15,18,36H,1,6,10-13H2,2-4H3,(H,30,32,33);4,9-11,15,18H,1,5-8,12-13H2,2-3H3,(H,29,31,32);5,7-9,13,16H,1,6,10-11H2,2-4H3,(H,27,29)(H,28,30,31)/t16-,19+,28?;2*15-,18+;13-,16+/m0000/s1/i;;;2D3 |
| InChIKey | LOUFWHCZVZZMGR-ZGTRREHCSA-N |
| XLogP | 15.05 |
| TPSA | 444.05 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2130.09 |
| LogP ≤ 5 | 15.05 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 38 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 159412816 — identifiers, structure, computed properties (public domain)
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