C149H140ClF8LiN40O20 — CID 160864029
lithium;4-amino-2-fluorobenzoic acid;N-(2-aminophenyl)-2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(diaminomethylideneamino)-2-fluorobenzoic acid;(E)-3-(dimethylamino)-1-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one;2-fluoro-N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoic acid;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(oxan-2-yloxy)benzamide;methyl 4-(diaminomethylideneamino)-2-fluorobenzoate;methyl 2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrochloride (PubChem CID 160864029) has the molecular formula C149H140ClF8LiN40O20 and a molecular weight of 3005.40 g/mol. Its IUPAC name is lithium;4-amino-2-fluorobenzoic acid;N-(2-aminophenyl)-2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(diaminomethylideneamino)-2-fluorobenzoic acid;(E)-3-(dimethylamino)-1-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one;2-fluoro-N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoic acid;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(oxan-2-yloxy)benzamide;methyl 4-(diaminomethylideneamino)-2-fluorobenzoate;methyl 2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrochloride.
| Compound Name | lithium;4-amino-2-fluorobenzoic acid;N-(2-aminophenyl)-2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(diaminomethylideneamino)-2-fluorobenzoic acid;(E)-3-(dimethylamino)-1-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one;2-fluoro-N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoic acid;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(oxan-2-yloxy)benzamide;methyl 4-(diaminomethylideneamino)-2-fluorobenzoate;methyl 2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 160864029 |
| Molecular Formula | C149H140ClF8LiN40O20 |
| Molecular Weight | 3005.40 g/mol |
| Exact Mass | 3003.09 |
| IUPAC Name | lithium;4-amino-2-fluorobenzoic acid;N-(2-aminophenyl)-2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;4-(diaminomethylideneamino)-2-fluorobenzoic acid;(E)-3-(dimethylamino)-1-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one;2-fluoro-N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoic acid;2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(oxan-2-yloxy)benzamide;methyl 4-(diaminomethylideneamino)-2-fluorobenzoate;methyl 2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrochloride |
| SMILES | COC(=O)c1ccc(N=C(N)N)cc1F.COC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)cc1F.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)NO)c(F)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)NOC3CCCCO3)c(F)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)Nc3ccccc3N)c(F)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)O)c(F)c2)n1.Cc1nc2ccccn2c1C(=O)/C=C/N(C)C.Cl.NC(N)=Nc1ccc(C(=O)O)c(F)c1.NOC1CCCCO1.Nc1ccc(C(=O)O)c(F)c1.[Li+].[OH-] |
| InChI | InChI=1S/C25H20FN7O.C24H23FN6O3.C20H16FN5O2.C19H15FN6O2.C19H14FN5O2.C13H15N3O.C9H10FN3O2.C8H8FN3O2.C7H6FNO2.C5H11NO2.ClH.Li.H2O/c1-15-23(33-13-5-4-8-22(33)29-15)21-11-12-28-25(32-21)30-16-9-10-17(18(26)14-16)24(34)31-20-7-3-2-6-19(20)27;1-15-22(31-12-4-2-6-20(31)27-15)19-10-11-26-24(29-19)28-16-8-9-17(18(25)14-16)23(32)30-34-21-7-3-5-13-33-21;1-12-18(26-10-4-3-5-17(26)23-12)16-8-9-22-20(25-16)24-13-6-7-14(15(21)11-13)19(27)28-2;1-11-17(26-9-3-2-4-16(26)22-11)15-7-8-21-19(24-15)23-12-5-6-13(14(20)10-12)18(27)25-28;1-11-17(25-9-3-2-4-16(25)22-11)15-7-8-21-19(24-15)23-12-5-6-13(18(26)27)14(20)10-12;1-10-13(11(17)7-9-15(2)3)16-8-5-4-6-12(16)14-10;1-15-8(14)6-3-2-5(4-7(6)10)13-9(11)12;9-6-3-4(12-8(10)11)1-2-5(6)7(13)14;8-6-3-4(9)1-2-5(6)7(10)11;6-8-5-3-1-2-4-7-5;;;/h2-14H,27H2,1H3,(H,31,34)(H,28,30,32);2,4,6,8-12,14,21H,3,5,7,13H2,1H3,(H,30,32)(H,26,28,29);3-11H,1-2H3,(H,22,24,25);2-10,28H,1H3,(H,25,27)(H,21,23,24);2-10H,1H3,(H,26,27)(H,21,23,24);4-9H,1-3H3;2-4H,1H3,(H4,11,12,13);1-3H,(H,13,14)(H4,10,11,12);1-3H,9H2,(H,10,11);5H,1-4,6H2;1H;;1H2/q;;;;;;;;;;;+1;/p-1/b;;;;;9-7+;;;;;;; |
| InChIKey | JZXMKTSWTQDRDO-FKHACVKVSA-M |
| XLogP | 21.14 |
| TPSA | 858.97 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3005.40 |
| LogP ≤ 5 | 21.14 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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