C121H130Cl6N30O10S5 — CID 161168831
2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 161168831) has the molecular formula C121H130Cl6N30O10S5 and a molecular weight of 2537.62 g/mol. Its IUPAC name is 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
| Compound Name | 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate |
|---|---|
| PubChem CID | 161168831 |
| Molecular Formula | C121H130Cl6N30O10S5 |
| Molecular Weight | 2537.62 g/mol |
| Exact Mass | 2532.73 |
| IUPAC Name | 2-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]guanidine;6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanyl]pyridine-3-sulfonamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfanylmethyl]benzoate;propan-2-yl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate |
| SMILES | COC(=O)c1ccc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCC(O)c2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCSc2ccc(S(N)(=O)=O)cn2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OC(C)C)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2cccc(N=C(N)N)c2)nc(N)n1.Cc1cc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1 |
| InChI | InChI=1S/C23H25ClN4O2.C22H23ClN4O2S.C20H22ClN7.C20H21ClN4O3S.C18H19ClN6O2S2.C18H20ClN5OS/c1-14(2)30-22(29)17-9-7-16(8-10-17)11-12-26-21-13-20(27-23(25)28-21)18-5-4-6-19(24)15(18)3;1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-30-13-15-6-8-16(9-7-15)21(28)29-2;1-12-15(6-3-7-16(12)21)17-11-18(28-20(24)27-17)25-9-8-13-4-2-5-14(10-13)26-19(22)23;1-12-16(3-2-4-17(12)21)18-11-14(24-20(22)25-18)7-10-19(26)13-5-8-15(9-6-13)29(23,27)28;1-11-13(3-2-4-14(11)19)15-9-16(25-18(20)24-15)22-7-8-28-17-6-5-12(10-23-17)29(21,26)27;1-11-8-13(24-25-11)10-26-7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2/h4-10,13-14H,11-12H2,1-3H3,(H3,25,26,27,28);3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);2-7,10-11H,8-9H2,1H3,(H4,22,23,26)(H3,24,25,27,28);2-6,8-9,11,19,26H,7,10H2,1H3,(H2,22,24,25)(H2,23,27,28);2-6,9-10H,7-8H2,1H3,(H2,21,26,27)(H3,20,22,24,25);3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23) |
| InChIKey | UQXIJTPCQVEBMU-UHFFFAOYSA-N |
| XLogP | 23.24 |
| TPSA | 667.42 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2537.62 |
| LogP ≤ 5 | 23.24 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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