C113H97Cl5N30O3 — CID 159254230
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea;3-tert-butyl-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-ethyl-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-methyl-6-phenylpyrazin-2-amine (PubChem CID 159254230) has the molecular formula C113H97Cl5N30O3 and a molecular weight of 2100.49 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea;3-tert-butyl-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-ethyl-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-methyl-6-phenylpyrazin-2-amine.
| Compound Name | 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea;3-tert-butyl-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-ethyl-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-methyl-6-phenylpyrazin-2-amine |
|---|---|
| PubChem CID | 159254230 |
| Molecular Formula | C113H97Cl5N30O3 |
| Molecular Weight | 2100.49 g/mol |
| Exact Mass | 2096.68 |
| IUPAC Name | 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea;3-tert-butyl-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-ethyl-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-methyl-6-phenylpyrazin-2-amine |
| SMILES | CC(C)(C)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N.CCc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N.COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cn1.Cc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N.Cn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1 |
| InChI | InChI=1S/C25H22ClN9O2.C24H22ClN9O.C23H21ClN4.C21H17ClN4.C20H15ClN4/c1-35-9-7-18(34-35)22-21(16-10-15-4-3-8-28-20(15)17(26)11-16)32-24(23(27)31-22)33-25(36)30-13-14-5-6-19(37-2)29-12-14;1-33-8-5-14(13-33)12-28-24(35)31-23-22(26)29-21(18-6-9-34(2)32-18)20(30-23)16-10-15-4-3-7-27-19(15)17(25)11-16;1-23(2,3)21-22(25)28-19(14-8-5-4-6-9-14)20(27-21)16-12-15-10-7-11-26-18(15)17(24)13-16;1-2-17-21(23)26-19(13-7-4-3-5-8-13)20(25-17)15-11-14-9-6-10-24-18(14)16(22)12-15;1-12-20(22)25-18(13-6-3-2-4-7-13)19(24-12)15-10-14-8-5-9-23-17(14)16(21)11-15/h3-12H,13H2,1-2H3,(H2,27,31)(H2,30,32,33,36);3-11,13H,12H2,1-2H3,(H2,26,29)(H2,28,30,31,35);4-13H,1-3H3,(H2,25,28);3-12H,2H2,1H3,(H2,23,26);2-11H,1H3,(H2,22,25) |
| InChIKey | KVRMQFZIYXRSJN-UHFFFAOYSA-N |
| XLogP | 23.99 |
| TPSA | 468.40 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2100.49 |
| LogP ≤ 5 | 23.99 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 29 |