C84H87F4N21O9 — CID 161322833
2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid;2-[[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]carbamoyl]benzoic acid;1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine;6-[3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-iminopropyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 161322833) has the molecular formula C84H87F4N21O9 and a molecular weight of 1610.75 g/mol. Its IUPAC name is 2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid;2-[[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]carbamoyl]benzoic acid;1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine;6-[3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-iminopropyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.
| Compound Name | 2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid;2-[[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]carbamoyl]benzoic acid;1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine;6-[3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-iminopropyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine |
|---|---|
| PubChem CID | 161322833 |
| Molecular Formula | C84H87F4N21O9 |
| Molecular Weight | 1610.75 g/mol |
| Exact Mass | 1609.69 |
| IUPAC Name | 2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid;2-[[N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]carbamoyl]benzoic acid;1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine;6-[3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-iminopropyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine |
| SMILES | COc1cc(OC)c(C(C)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c(OC)c1.Cc1ccc2nc(N/C(N)=N/C(C)c3ccccc3C(=O)O)nc(C)c2c1.Cc1ccc2nc(N=C(N)NC(=O)c3ccccc3C(=O)O)nc(C)c2c1.[H]/N=C(\Cc1ccc(Nc2cccc(C(F)(F)F)c2)cn1)Cc1ncc(F)c(N2CCOCC2)n1 |
| InChI | InChI=1S/C23H22F4N6O.C22H27N5O3.C20H21N5O2.C19H17N5O3/c24-20-14-30-21(32-22(20)33-6-8-34-9-7-33)12-16(28)11-17-4-5-19(13-29-17)31-18-3-1-2-15(10-18)23(25,26)27;1-12-7-8-17-16(9-12)13(2)25-22(26-17)27-21(23)24-14(3)20-18(29-5)10-15(28-4)11-19(20)30-6;1-11-8-9-17-16(10-11)13(3)23-20(24-17)25-19(21)22-12(2)14-6-4-5-7-15(14)18(26)27;1-10-7-8-15-14(9-10)11(2)21-19(22-15)24-18(20)23-16(25)12-5-3-4-6-13(12)17(26)27/h1-5,10,13-14,28,31H,6-9,11-12H2;7-11,14H,1-6H3,(H3,23,24,25,26,27);4-10,12H,1-3H3,(H,26,27)(H3,21,22,23,24,25);3-9H,1-2H3,(H,26,27)(H3,20,21,22,23,24,25)/b28-16+;;; |
| InChIKey | VKJIIDHFGFROHH-DTFFMJGNSA-N |
| XLogP | 13.93 |
| TPSA | 434.95 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 118 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1610.75 |
| LogP ≤ 5 | 13.93 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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