C97H94Cl4N30O6 — CID 159749323
1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-ylmethyl)urea (PubChem CID 159749323) has the molecular formula C97H94Cl4N30O6 and a molecular weight of 1917.83 g/mol. Its IUPAC name is 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-ylmethyl)urea.
| Compound Name | 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-ylmethyl)urea |
|---|---|
| PubChem CID | 159749323 |
| Molecular Formula | C97H94Cl4N30O6 |
| Molecular Weight | 1917.83 g/mol |
| Exact Mass | 1914.67 |
| IUPAC Name | 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-ylmethyl)urea |
| SMILES | CN1CC(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)C1.CN1CCC(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)C1.COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cc1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)NCC1CCOCC1 |
| InChI | InChI=1S/C26H22ClN7O2.C24H25ClN8O.C24H24ClN7O2.C23H23ClN8O/c1-36-19-9-7-15(8-10-19)13-29-26(35)33-25-24(28)31-22(16-5-3-2-4-6-16)23(32-25)17-11-18-14-30-34-21(18)20(27)12-17;1-33-8-7-14(13-33)11-27-24(34)31-23-22(26)29-20(15-5-3-2-4-6-15)21(30-23)16-9-17-12-28-32-19(17)18(25)10-16;25-18-11-16(10-17-13-28-32-19(17)18)21-20(15-4-2-1-3-5-15)29-22(26)23(30-21)31-24(33)27-12-14-6-8-34-9-7-14;1-32-11-13(12-32)9-26-23(33)30-22-21(25)28-19(14-5-3-2-4-6-14)20(29-22)15-7-16-10-27-31-18(16)17(24)8-15/h2-12,14H,13H2,1H3,(H2,28,31)(H,30,34)(H2,29,32,33,35);2-6,9-10,12,14H,7-8,11,13H2,1H3,(H2,26,29)(H,28,32)(H2,27,30,31,34);1-5,10-11,13-14H,6-9,12H2,(H2,26,29)(H,28,32)(H2,27,30,31,33);2-8,10,13H,9,11-12H2,1H3,(H2,25,28)(H,27,31)(H2,26,29,30,33) |
| InChIKey | NDLKPHLJFJDDFF-UHFFFAOYSA-N |
| XLogP | 17.32 |
| TPSA | 511.38 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1917.83 |
| LogP ≤ 5 | 17.32 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 24 |