C114H134N32O9 — CID 157446891
N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 157446891) has the molecular formula C114H134N32O9 and a molecular weight of 2096.54 g/mol. Its IUPAC name is N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.
| Compound Name | N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 157446891 |
| Molecular Formula | C114H134N32O9 |
| Molecular Weight | 2096.54 g/mol |
| Exact Mass | 2095.10 |
| IUPAC Name | N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(C)C)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C(C)=O.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCCN(C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCN(C)C1 |
| InChI | InChI=1S/C29H34N8O2.C29H36N8O2.C28H32N8O3.C28H32N8O2/c1-6-29(38)34-23-13-24(27(39-5)15-26(23)36(3)21-8-7-11-35(2)17-21)33-28-14-22(30-18-31-28)19-9-10-20-16-32-37(4)25(20)12-19;1-8-29(38)34-23-14-24(27(39-19(2)3)16-26(23)36(6)12-11-35(4)5)33-28-15-22(30-18-31-28)20-9-10-25-21(13-20)17-32-37(25)7;1-7-28(38)33-22-13-23(26(39-6)15-25(22)35(4)11-10-34(3)18(2)37)32-27-14-21(29-17-30-27)19-8-9-24-20(12-19)16-31-36(24)5;1-6-28(37)33-22-12-23(26(38-5)14-25(22)35(3)20-9-10-34(2)16-20)32-27-13-21(29-17-30-27)18-7-8-19-15-31-36(4)24(19)11-18/h6,9-10,12-16,18,21H,1,7-8,11,17H2,2-5H3,(H,34,38)(H,30,31,33);8-10,13-19H,1,11-12H2,2-7H3,(H,34,38)(H,30,31,33);7-9,12-17H,1,10-11H2,2-6H3,(H,33,38)(H,29,30,32);6-8,11-15,17,20H,1,9-10,16H2,2-5H3,(H,33,37)(H,29,30,32) |
| InChIKey | BSIFUXYHXAYCDD-UHFFFAOYSA-N |
| XLogP | 16.99 |
| TPSA | 418.83 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2096.54 |
| LogP ≤ 5 | 16.99 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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