C154H150Cl7FN26O8 — CID 158857645
1-[4-chloro-3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 158857645) has the molecular formula C154H150Cl7FN26O8 and a molecular weight of 2760.24 g/mol. Its IUPAC name is 1-[4-chloro-3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one.
| Compound Name | 1-[4-chloro-3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one |
|---|---|
| PubChem CID | 158857645 |
| Molecular Formula | C154H150Cl7FN26O8 |
| Molecular Weight | 2760.24 g/mol |
| Exact Mass | 2754.99 |
| IUPAC Name | 1-[4-chloro-3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one |
| SMILES | C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1ccc(OC)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1nc(Nc2cccc(N3CCCCC3)c2)ncc1Cl |
| InChI | InChI=1S/2C26H24ClN5O.2C26H27ClN4O2.C25H24Cl2N4O.C25H24ClFN4O/c1-3-21(33)14-18-10-11-24(28-2)22(15-18)25-23(27)17-29-26(31-25)30-19-8-7-9-20(16-19)32-12-5-4-6-13-32;1-3-23(33)14-18-12-19(15-21(13-18)28-2)25-24(27)17-29-26(31-25)30-20-8-7-9-22(16-20)32-10-5-4-6-11-32;1-3-21(32)14-18-10-11-24(33-2)22(15-18)25-23(27)17-28-26(30-25)29-19-8-7-9-20(16-19)31-12-5-4-6-13-31;1-3-22(32)13-18-12-19(15-23(14-18)33-2)25-24(27)17-28-26(30-25)29-20-8-7-9-21(16-20)31-10-5-4-6-11-31;1-2-20(32)13-17-9-10-22(26)21(14-17)24-23(27)16-28-25(30-24)29-18-7-6-8-19(15-18)31-11-4-3-5-12-31;1-2-20(32)13-17-9-10-23(27)21(14-17)24-22(26)16-28-25(30-24)29-18-7-6-8-19(15-18)31-11-4-3-5-12-31/h3,7-11,15-17H,1,4-6,12-14H2,(H,29,30,31);3,7-9,12-13,15-17H,1,4-6,10-11,14H2,(H,29,30,31);3,7-11,15-17H,1,4-6,12-14H2,2H3,(H,28,29,30);3,7-9,12,14-17H,1,4-6,10-11,13H2,2H3,(H,28,29,30);2*2,6-10,14-16H,1,3-5,11-13H2,(H,28,29,30) |
| InChIKey | JAGIJPNWYXBLOO-UHFFFAOYSA-N |
| XLogP | 36.88 |
| TPSA | 375.90 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2760.24 |
| LogP ≤ 5 | 36.88 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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