C94H68Cl4N30 — CID 158794715
6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylimidazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(pyridin-3-ylmethylamino)pyrazine-2-carbonitrile (PubChem CID 158794715) has the molecular formula C94H68Cl4N30 and a molecular weight of 1759.60 g/mol. Its IUPAC name is 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylimidazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(pyridin-3-ylmethylamino)pyrazine-2-carbonitrile.
| Compound Name | 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylimidazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(pyridin-3-ylmethylamino)pyrazine-2-carbonitrile |
|---|---|
| PubChem CID | 158794715 |
| Molecular Formula | C94H68Cl4N30 |
| Molecular Weight | 1759.60 g/mol |
| Exact Mass | 1756.50 |
| IUPAC Name | 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylimidazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrazol-4-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile;6-(7-chloro-1H-indazol-5-yl)-5-phenyl-3-(pyridin-3-ylmethylamino)pyrazine-2-carbonitrile |
| SMILES | Cn1cc(CNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)cn1.Cn1ccc(CNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1.Cn1cnc(CNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1.N#Cc1nc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2ccccc2)nc1NCc1cccnc1 |
| InChI | InChI=1S/C24H18ClN7.C24H16ClN7.2C23H17ClN8/c1-32-8-7-15(14-32)12-27-24-20(11-26)29-23(22(30-24)16-5-3-2-4-6-16)17-9-18-13-28-31-21(18)19(25)10-17;25-19-10-17(9-18-14-29-32-21(18)19)23-22(16-6-2-1-3-7-16)31-24(20(11-26)30-23)28-13-15-5-4-8-27-12-15;1-32-13-14(11-28-32)10-26-23-19(9-25)29-22(21(30-23)15-5-3-2-4-6-15)16-7-17-12-27-31-20(17)18(24)8-16;1-32-12-17(27-13-32)11-26-23-19(9-25)29-22(21(30-23)14-5-3-2-4-6-14)15-7-16-10-28-31-20(16)18(24)8-15/h2-10,13-14H,12H2,1H3,(H,27,30)(H,28,31);1-10,12,14H,13H2,(H,28,31)(H,29,32);2-8,11-13H,10H2,1H3,(H,26,30)(H,27,31);2-8,10,12-13H,11H2,1H3,(H,26,30)(H,28,31) |
| InChIKey | ISSMAIQZGQAMFF-UHFFFAOYSA-N |
| XLogP | 19.50 |
| TPSA | 414.58 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 128 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1759.60 |
| LogP ≤ 5 | 19.50 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 26 |