C97H86F8N22O4 — CID 160570783
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine (PubChem CID 160570783) has the molecular formula C97H86F8N22O4 and a molecular weight of 1775.89 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine.
| Compound Name | N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine |
|---|---|
| PubChem CID | 160570783 |
| Molecular Formula | C97H86F8N22O4 |
| Molecular Weight | 1775.89 g/mol |
| Exact Mass | 1774.71 |
| IUPAC Name | N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine |
| SMILES | CC1=Cc2c(ccc(Oc3ncnc(Nc4ccccn4)c3F)c2F)C1.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCNCC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2 |
| InChI | InChI=1S/C27H26F2N6O.C26H24F2N6O.C25H22F2N6O.C19H14F2N4O/c1-4-34-9-11-35(12-10-34)22-7-6-19(15-21(22)28)33-26-25(30-3)27(32-16-31-26)36-23-8-5-18-13-17(2)14-20(18)24(23)29;1-16-12-17-4-7-22(23(28)19(17)13-16)35-26-24(29-2)25(30-15-31-26)32-18-5-6-21(20(27)14-18)34-10-8-33(3)9-11-34;1-15-11-16-3-6-21(22(27)18(16)12-15)34-25-23(28-2)24(30-14-31-25)32-17-4-5-20(19(26)13-17)33-9-7-29-8-10-33;1-11-8-12-5-6-14(16(20)13(12)9-11)26-19-17(21)18(23-10-24-19)25-15-4-2-3-7-22-15/h5-8,14-16H,4,9-13H2,1-2H3,(H,31,32,33);4-7,13-15H,8-12H2,1,3H3,(H,30,31,32);3-6,12-14,29H,7-11H2,1H3,(H,30,31,32);2-7,9-10H,8H2,1H3,(H,22,23,24,25) |
| InChIKey | RANDNTGPZGTPMK-UHFFFAOYSA-N |
| XLogP | 21.35 |
| TPSA | 242.36 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 131 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1775.89 |
| LogP ≤ 5 | 21.35 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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