C120H128F2N42O7 — CID 157054160
2-[6-[[[2-[2-amino-8-(1,1-difluoroethoxy)quinazolin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol;2-[6-[[4-(2-amino-7-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol;tris(2-[6-[[4-(2-amino-8-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol);2-[6-[[[2-(2-aminoquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 157054160) has the molecular formula C120H128F2N42O7 and a molecular weight of 2308.63 g/mol. Its IUPAC name is 2-[6-[[[2-[2-amino-8-(1,1-difluoroethoxy)quinazolin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol;2-[6-[[4-(2-amino-7-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol;tris(2-[6-[[4-(2-amino-8-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol);2-[6-[[[2-(2-aminoquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol.
| Compound Name | 2-[6-[[[2-[2-amino-8-(1,1-difluoroethoxy)quinazolin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol;2-[6-[[4-(2-amino-7-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol;tris(2-[6-[[4-(2-amino-8-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol);2-[6-[[[2-(2-aminoquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol |
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| PubChem CID | 157054160 |
| Molecular Formula | C120H128F2N42O7 |
| Molecular Weight | 2308.63 g/mol |
| Exact Mass | 2307.09 |
| IUPAC Name | 2-[6-[[[2-[2-amino-8-(1,1-difluoroethoxy)quinazolin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol;2-[6-[[4-(2-amino-7-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol;tris(2-[6-[[4-(2-amino-8-methylquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol);2-[6-[[[2-(2-aminoquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol |
| SMILES | CC(C)(O)c1cccc(C/N=C/C(=NN)c2nc(N)nc3ccccc23)n1.CC(F)(F)Oc1cccc2c(C(/C=N/Cc3cccc(C(C)(C)O)n3)=NN)nc(N)nc12.Cc1ccc2c(-c3cn(Cc4cccc(C(C)(C)O)n4)nn3)nc(N)nc2c1.Cc1cccc2c(-c3cn(Cc4cccc(C(C)(C)O)n4)nn3)nc(N)nc12.Cc1cccc2c(-c3cn(Cc4cccc(C(C)(C)O)n4)nn3)nc(N)nc12.Cc1cccc2c(-c3cn(Cc4cccc(C(C)(C)O)n4)nn3)nc(N)nc12 |
| InChI | InChI=1S/C21H23F2N7O2.4C20H21N7O.C19H21N7O/c1-20(2,31)16-9-4-6-12(27-16)10-26-11-14(30-25)17-13-7-5-8-15(32-21(3,22)23)18(13)29-19(24)28-17;3*1-12-6-4-8-14-17(12)23-19(21)24-18(14)15-11-27(26-25-15)10-13-7-5-9-16(22-13)20(2,3)28;1-12-7-8-14-15(9-12)23-19(21)24-18(14)16-11-27(26-25-16)10-13-5-4-6-17(22-13)20(2,3)28;1-19(2,27)16-9-5-6-12(23-16)10-22-11-15(26-21)17-13-7-3-4-8-14(13)24-18(20)25-17/h4-9,11,31H,10,25H2,1-3H3,(H2,24,28,29);4*4-9,11,28H,10H2,1-3H3,(H2,21,23,24);3-9,11,27H,10,21H2,1-2H3,(H2,20,24,25)/b26-11+,30-14?;;;;;22-11+,26-15? |
| InChIKey | SQNCLHRUFSFTLQ-JXFWFAMDSA-N |
| XLogP | 14.33 |
| TPSA | 743.07 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2308.63 |
| LogP ≤ 5 | 14.33 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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