C94H69Cl7F2N22O6 — CID 159425761
4-[5-amino-3-(4-chloro-2-fluorophenyl)pyrazin-2-yl]-2-chlorophenol;4-[5-amino-3-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-2-chlorophenol;4-(5-amino-3-phenylpyrazin-2-yl)-2-chloro-6-methylphenol;4-(5-amino-3-pyridin-4-ylpyrazin-2-yl)-2-chlorophenol;4-(5-amino-3-pyrimidin-2-ylpyrazin-2-yl)-2-chlorophenol;2-chloro-4-[5-(methylamino)-3-phenylpyrazin-2-yl]phenol (PubChem CID 159425761) has the molecular formula C94H69Cl7F2N22O6 and a molecular weight of 1888.90 g/mol. Its IUPAC name is 4-[5-amino-3-(4-chloro-2-fluorophenyl)pyrazin-2-yl]-2-chlorophenol;4-[5-amino-3-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-2-chlorophenol;4-(5-amino-3-phenylpyrazin-2-yl)-2-chloro-6-methylphenol;4-(5-amino-3-pyridin-4-ylpyrazin-2-yl)-2-chlorophenol;4-(5-amino-3-pyrimidin-2-ylpyrazin-2-yl)-2-chlorophenol;2-chloro-4-[5-(methylamino)-3-phenylpyrazin-2-yl]phenol.
| Compound Name | 4-[5-amino-3-(4-chloro-2-fluorophenyl)pyrazin-2-yl]-2-chlorophenol;4-[5-amino-3-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-2-chlorophenol;4-(5-amino-3-phenylpyrazin-2-yl)-2-chloro-6-methylphenol;4-(5-amino-3-pyridin-4-ylpyrazin-2-yl)-2-chlorophenol;4-(5-amino-3-pyrimidin-2-ylpyrazin-2-yl)-2-chlorophenol;2-chloro-4-[5-(methylamino)-3-phenylpyrazin-2-yl]phenol |
|---|---|
| PubChem CID | 159425761 |
| Molecular Formula | C94H69Cl7F2N22O6 |
| Molecular Weight | 1888.90 g/mol |
| Exact Mass | 1884.36 |
| IUPAC Name | 4-[5-amino-3-(4-chloro-2-fluorophenyl)pyrazin-2-yl]-2-chlorophenol;4-[5-amino-3-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-2-chlorophenol;4-(5-amino-3-phenylpyrazin-2-yl)-2-chloro-6-methylphenol;4-(5-amino-3-pyridin-4-ylpyrazin-2-yl)-2-chlorophenol;4-(5-amino-3-pyrimidin-2-ylpyrazin-2-yl)-2-chlorophenol;2-chloro-4-[5-(methylamino)-3-phenylpyrazin-2-yl]phenol |
| SMILES | CNc1cnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1.Cc1cc(-c2ncc(N)nc2-c2ccccc2)cc(Cl)c1O.Nc1cnc(-c2ccc(O)c(Cl)c2)c(-c2ccc(Cl)cc2F)n1.Nc1cnc(-c2ccc(O)c(Cl)c2)c(-c2ccncc2)n1.Nc1cnc(-c2ccc(O)c(Cl)c2)c(-c2cncc(F)c2)n1.Nc1cnc(-c2ccc(O)c(Cl)c2)c(-c2ncccn2)n1 |
| InChI | InChI=1S/2C17H14ClN3O.C16H10Cl2FN3O.C15H10ClFN4O.C15H11ClN4O.C14H10ClN5O/c1-10-7-12(8-13(18)17(10)22)15-16(21-14(19)9-20-15)11-5-3-2-4-6-11;1-19-15-10-20-16(12-7-8-14(22)13(18)9-12)17(21-15)11-5-3-2-4-6-11;17-9-2-3-10(12(19)6-9)16-15(21-7-14(20)22-16)8-1-4-13(23)11(18)5-8;16-11-4-8(1-2-12(11)22)14-15(21-13(18)7-20-14)9-3-10(17)6-19-5-9;16-11-7-10(1-2-12(11)21)14-15(20-13(17)8-19-14)9-3-5-18-6-4-9;15-9-6-8(2-3-10(9)21)12-13(20-11(16)7-19-12)14-17-4-1-5-18-14/h2-9,22H,1H3,(H2,19,21);2-10,22H,1H3,(H,19,21);1-7,23H,(H2,20,22);1-7,22H,(H2,18,21);1-8,21H,(H2,17,20);1-7,21H,(H2,16,20) |
| InChIKey | LQIFLGCAJVSBCX-UHFFFAOYSA-N |
| XLogP | 21.79 |
| TPSA | 469.75 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 131 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1888.90 |
| LogP ≤ 5 | 21.79 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |