C144H143Cl15F20N50O16 — CID 159507210
4-(6-amino-2-chloropurin-9-yl)butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate (PubChem CID 159507210) has the molecular formula C144H143Cl15F20N50O16 and a molecular weight of 3741.82 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate.
| Compound Name | 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate |
|---|---|
| PubChem CID | 159507210 |
| Molecular Formula | C144H143Cl15F20N50O16 |
| Molecular Weight | 3741.82 g/mol |
| Exact Mass | 3732.69 |
| IUPAC Name | 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[(3,6-dichloro-2-fluorophenyl)methyl]carbamate |
| SMILES | CN(C)c1nc(N)c2ncn(CCCCOC(=O)NCc3c(Cl)ccc(Cl)c3F)c2n1.CNc1nc(N)c2ncn(CCCCOC(=O)NCc3c(Cl)ccc(Cl)c3F)c2n1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1c(Cl)ccc(Cl)c1F.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cc(C(F)(F)F)ccc1Cl.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(C(F)(F)F)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1Cl.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1c(Cl)ccc(Cl)c1F |
| InChI | InChI=1S/C19H22Cl2FN7O2.C19H17ClF6N6O2.2C18H17Cl2F3N6O2.C18H20Cl2FN7O2.C18H18ClF3N6O2.C17H16Cl3FN6O2.C17H16Cl2F2N6O2/c1-28(2)18-26-16(23)15-17(27-18)29(10-25-15)7-3-4-8-31-19(30)24-9-11-12(20)5-6-13(21)14(11)22;20-16-30-14(27)13-15(31-16)32(9-29-13)3-1-2-4-34-17(33)28-8-10-5-11(18(21,22)23)7-12(6-10)19(24,25)26;19-12-10(4-3-5-11(12)18(21,22)23)8-25-17(30)31-7-2-1-6-29-9-26-13-14(24)27-16(20)28-15(13)29;19-12-4-3-11(18(21,22)23)7-10(12)8-25-17(30)31-6-2-1-5-29-9-26-13-14(24)27-16(20)28-15(13)29;1-23-17-26-15(22)14-16(27-17)28(9-25-14)6-2-3-7-30-18(29)24-8-10-11(19)4-5-12(20)13(10)21;19-16-26-14(23)13-15(27-16)28(10-25-13)7-1-2-8-30-17(29)24-9-11-3-5-12(6-4-11)18(20,21)22;18-10-3-4-11(19)12(21)9(10)7-23-17(28)29-6-2-1-5-27-8-24-13-14(22)25-16(20)26-15(13)27;18-10-3-4-11(19)12(20)9(10)7-23-17(28)29-6-2-1-5-27-8-24-13-14(22)25-16(21)26-15(13)27/h5-6,10H,3-4,7-9H2,1-2H3,(H,24,30)(H2,23,26,27);5-7,9H,1-4,8H2,(H,28,33)(H2,27,30,31);3-5,9H,1-2,6-8H2,(H,25,30)(H2,24,27,28);3-4,7,9H,1-2,5-6,8H2,(H,25,30)(H2,24,27,28);4-5,9H,2-3,6-8H2,1H3,(H,24,29)(H3,22,23,26,27);3-6,10H,1-2,7-9H2,(H,24,29)(H2,23,26,27);2*3-4,8H,1-2,5-7H2,(H,23,28)(H2,22,25,26) |
| InChIKey | MADLKOPZFBTVIV-UHFFFAOYSA-N |
| XLogP | 32.62 |
| TPSA | 878.87 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 245 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3741.82 |
| LogP ≤ 5 | 32.62 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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