C126H95Cl5FN23O10 — CID 160987287
cyclopropylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;2-(diethylamino)ethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 160987287) has the molecular formula C126H95Cl5FN23O10 and a molecular weight of 2287.56 g/mol. Its IUPAC name is cyclopropylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;2-(diethylamino)ethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.
| Compound Name | cyclopropylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;2-(diethylamino)ethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate |
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| PubChem CID | 160987287 |
| Molecular Formula | C126H95Cl5FN23O10 |
| Molecular Weight | 2287.56 g/mol |
| Exact Mass | 2283.61 |
| IUPAC Name | cyclopropylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;2-(diethylamino)ethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate;pyridin-3-yl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate |
| SMILES | CCN(CC)CCOC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N.Cn1ccc(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)OCC1CC1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)Oc1ccc(F)cc1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)Oc1cccnc1 |
| InChI | InChI=1S/C26H16ClFN4O2.C26H26ClN5O2.C25H18ClN5O2.C25H16ClN5O2.C24H19ClN4O2/c27-20-14-17(13-16-7-4-12-30-21(16)20)23-22(15-5-2-1-3-6-15)32-25(29)24(31-23)26(33)34-19-10-8-18(28)9-11-19;1-3-32(4-2)13-14-34-26(33)24-25(28)31-22(17-9-6-5-7-10-17)23(30-24)19-15-18-11-8-12-29-21(18)20(27)16-19;1-31-11-9-18(14-31)33-25(32)23-24(27)30-21(15-6-3-2-4-7-15)22(29-23)17-12-16-8-5-10-28-20(16)19(26)13-17;26-19-13-17(12-16-8-4-11-29-20(16)19)22-21(15-6-2-1-3-7-15)31-24(27)23(30-22)25(32)33-18-9-5-10-28-14-18;25-18-12-17(11-16-7-4-10-27-19(16)18)21-20(15-5-2-1-3-6-15)29-23(26)22(28-21)24(30)31-13-14-8-9-14/h1-14H,(H2,29,32);5-12,15-16H,3-4,13-14H2,1-2H3,(H2,28,31);2-14H,1H3,(H2,27,30);1-14H,(H2,27,31);1-7,10-12,14H,8-9,13H2,(H2,26,29) |
| InChIKey | TUDKPGOAQGUHGE-UHFFFAOYSA-N |
| XLogP | 26.57 |
| TPSA | 476.01 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 165 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2287.56 |
| LogP ≤ 5 | 26.57 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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