C135H146F5N35O8 — CID 158212220
1-[2-[3-(4-cyclohexylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 158212220) has the molecular formula C135H146F5N35O8 and a molecular weight of 2481.88 g/mol. Its IUPAC name is 1-[2-[3-(4-cyclohexylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.
| Compound Name | 1-[2-[3-(4-cyclohexylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide |
|---|---|
| PubChem CID | 158212220 |
| Molecular Formula | C135H146F5N35O8 |
| Molecular Weight | 2481.88 g/mol |
| Exact Mass | 2480.20 |
| IUPAC Name | 1-[2-[3-(4-cyclohexylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide;1-[5-fluoro-2-[3-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide |
| SMILES | CCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OC)ccc54)n3)c2)CC1.COc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(CN3CCN(C)CC3)c2)ncc1F.COc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCC(N5CCCCC5)CC4)c3)ncc2F)c2ccccc12.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C5CCCCC5)CC4)c3)ncc2F)c2ccccc12 |
| InChI | InChI=1S/2C29H32FN7O.2C26H28FN7O2.C25H26FN7O2/c30-25-18-32-29(34-28(25)37-19-24(27(31)38)23-9-2-3-10-26(23)37)33-20-7-6-8-22(17-20)36-15-11-21(12-16-36)35-13-4-1-5-14-35;30-25-18-32-29(34-28(25)37-19-24(27(31)38)23-11-4-5-12-26(23)37)33-20-7-6-10-22(17-20)36-15-13-35(14-16-36)21-8-2-1-3-9-21;1-32-8-10-33(11-9-32)15-17-4-3-5-18(12-17)30-26-29-14-22(27)25(31-26)34-16-21(24(28)35)20-13-19(36-2)6-7-23(20)34;1-3-32-9-11-33(12-10-32)18-6-4-5-17(13-18)30-26-29-15-22(27)25(31-26)34-16-21(24(28)35)20-14-19(36-2)7-8-23(20)34;1-31-8-10-32(11-9-31)17-5-3-4-16(12-17)29-25-28-14-21(26)24(30-25)33-15-20(23(27)34)19-13-18(35-2)6-7-22(19)33/h2-3,6-10,17-19,21H,1,4-5,11-16H2,(H2,31,38)(H,32,33,34);4-7,10-12,17-19,21H,1-3,8-9,13-16H2,(H2,31,38)(H,32,33,34);3-7,12-14,16H,8-11,15H2,1-2H3,(H2,28,35)(H,29,30,31);4-8,13-16H,3,9-12H2,1-2H3,(H2,28,35)(H,29,30,31);3-7,12-15H,8-11H2,1-2H3,(H2,27,34)(H,28,29,30) |
| InChIKey | GCFHRCKGJHVXIC-UHFFFAOYSA-N |
| XLogP | 19.59 |
| TPSA | 489.24 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 183 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2481.88 |
| LogP ≤ 5 | 19.59 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 38 |