C186H210Cl2F2N33O38+ — CID 158928375
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1H-imidazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)anilino]methylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;bis([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) (PubChem CID 158928375) has the molecular formula C186H210Cl2F2N33O38+ and a molecular weight of 3624.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1H-imidazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)anilino]methylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;bis([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate).
| Compound Name | N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1H-imidazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)anilino]methylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;bis([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) |
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| PubChem CID | 158928375 |
| Molecular Formula | C186H210Cl2F2N33O38+ |
| Molecular Weight | 3624.82 g/mol |
| Exact Mass | 3621.49 |
| IUPAC Name | N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1H-imidazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)anilino]methylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;bis([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) |
| SMILES | CC.CC.CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.COc1cc(NC(=O)Nc2cccc(C(C)NC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1c[n+](C)c[nH]1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cncn1C.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NCNc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(C)CN1CCOCC1 |
| InChI | InChI=1S/2C24H27N5O5.C24H26N4O6.C23H26ClFN4O3.2C23H24N4O6.C23H26N4O5.C18H17ClFN3O2.2C2H6/c1-29-15-25-13-21(29)20-7-6-18(11-22(20)32-2)28-23(30)27-17-5-3-4-16(10-17)12-26-24(31)34-19-8-9-33-14-19;1-29-13-21(26-15-29)20-7-6-18(11-22(20)32-2)28-23(30)27-17-5-3-4-16(10-17)12-25-24(31)34-19-8-9-33-14-19;1-15(26-24(30)34-19-8-9-32-13-19)16-4-3-5-17(10-16)27-23(29)28-18-6-7-20(21(11-18)31-2)22-12-25-14-33-22;1-15(12-29-5-7-31-8-6-29)13-32-22-10-17-20(11-21(22)30-2)26-14-27-23(17)28-16-3-4-19(25)18(24)9-16;2*1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18;1-29-21-10-18(5-6-20(21)22-12-24-15-31-22)27-14-26-17-4-2-3-16(9-17)11-25-23(28)32-19-7-8-30-13-19;1-3-6-25-17-8-12-15(9-16(17)24-2)21-10-22-18(12)23-11-4-5-14(20)13(19)7-11;2*1-2/h3-7,10-11,13,15,19H,8-9,12,14H2,1-2H3,(H,26,31)(H2,27,28,30);3-7,10-11,13,15,19H,8-9,12,14H2,1-2H3,(H3,25,27,28,30,31);3-7,10-12,14-15,19H,8-9,13H2,1-2H3,(H,26,30)(H2,27,28,29);3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,27,28);2*2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28);2-6,9-10,12,15,19,26-27H,7-8,11,13-14H2,1H3,(H,25,28);4-5,7-10H,3,6H2,1-2H3,(H,21,22,23);2*1-2H3/p+1/t2*19-;15?,19-;;2*18-;19-;;;/m000.000.../s1 |
| InChIKey | UJOONEIRBZBZSC-SMMVZKONSA-O |
| XLogP | 34.90 |
| TPSA | 837.07 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 261 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3624.82 |
| LogP ≤ 5 | 34.90 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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