C195H221FN56O17 — CID 157052422
4-[6-amino-2-(2-fluorophenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate (PubChem CID 157052422) has the molecular formula C195H221FN56O17 and a molecular weight of 3640.29 g/mol. Its IUPAC name is 4-[6-amino-2-(2-fluorophenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate.
| Compound Name | 4-[6-amino-2-(2-fluorophenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate |
|---|---|
| PubChem CID | 157052422 |
| Molecular Formula | C195H221FN56O17 |
| Molecular Weight | 3640.29 g/mol |
| Exact Mass | 3637.81 |
| IUPAC Name | 4-[6-amino-2-(2-fluorophenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(4-methylphenyl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate |
| SMILES | CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(-c5ccccc5F)nc43)cc21.COc1ccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4ccc5ncn(C(C)C)c5c4)c3n2)cc1.COc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4ccc5ncn(C(C)C)c5c4)c3n2)c1.COc1ccccc1-c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc4ncn(C(C)C)c4c3)c2n1.Cc1ccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4ccc5ncn(C(C)C)c5c4)c3n2)cc1.Cc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4ccc5ncn(C(C)C)c5c4)c3n2)c1.Cc1ccccc1-c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc4ncn(C(C)C)c4c3)c2n1 |
| InChI | InChI=1S/3C28H32N8O3.3C28H32N8O2.C27H29FN8O2/c1-18(2)36-17-31-22-11-6-19(14-23(22)36)15-30-28(37)39-13-5-4-12-35-16-32-24-25(29)33-26(34-27(24)35)20-7-9-21(38-3)10-8-20;1-18(2)36-17-31-22-10-9-19(13-23(22)36)15-30-28(37)39-12-5-4-11-35-16-32-24-25(29)33-26(34-27(24)35)20-7-6-8-21(14-20)38-3;1-18(2)36-17-31-21-11-10-19(14-22(21)36)15-30-28(37)39-13-7-6-12-35-16-32-24-25(29)33-26(34-27(24)35)20-8-4-5-9-23(20)38-3;1-18(2)36-17-31-22-11-8-20(14-23(22)36)15-30-28(37)38-13-5-4-12-35-16-32-24-25(29)33-26(34-27(24)35)21-9-6-19(3)7-10-21;1-18(2)36-17-31-22-10-9-20(14-23(22)36)15-30-28(37)38-12-5-4-11-35-16-32-24-25(29)33-26(34-27(24)35)21-8-6-7-19(3)13-21;1-18(2)36-17-31-22-11-10-20(14-23(22)36)15-30-28(37)38-13-7-6-12-35-16-32-24-25(29)33-26(34-27(24)35)21-9-5-4-8-19(21)3;1-17(2)36-16-31-21-10-9-18(13-22(21)36)14-30-27(37)38-12-6-5-11-35-15-32-23-24(29)33-25(34-26(23)35)19-7-3-4-8-20(19)28/h6-11,14,16-18H,4-5,12-13,15H2,1-3H3,(H,30,37)(H2,29,33,34);6-10,13-14,16-18H,4-5,11-12,15H2,1-3H3,(H,30,37)(H2,29,33,34);4-5,8-11,14,16-18H,6-7,12-13,15H2,1-3H3,(H,30,37)(H2,29,33,34);6-11,14,16-18H,4-5,12-13,15H2,1-3H3,(H,30,37)(H2,29,33,34);6-10,13-14,16-18H,4-5,11-12,15H2,1-3H3,(H,30,37)(H2,29,33,34);4-5,8-11,14,16-18H,6-7,12-13,15H2,1-3H3,(H,30,37)(H2,29,33,34);3-4,7-10,13,15-17H,5-6,11-12,14H2,1-2H3,(H,30,37)(H2,29,33,34) |
| InChIKey | AAJCEEHJKOQSFB-UHFFFAOYSA-N |
| XLogP | 34.08 |
| TPSA | 908.08 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 66 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 269 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3640.29 |
| LogP ≤ 5 | 34.08 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 66 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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