C91H119N25O10 — CID 158210247
[6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine (PubChem CID 158210247) has the molecular formula C91H119N25O10 and a molecular weight of 1723.12 g/mol. Its IUPAC name is [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine.
| Compound Name | [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine |
|---|---|
| PubChem CID | 158210247 |
| Molecular Formula | C91H119N25O10 |
| Molecular Weight | 1723.12 g/mol |
| Exact Mass | 1721.96 |
| IUPAC Name | [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine |
| SMILES | CCCCOc1nc(N)c2nc(C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCCCOc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCn1c(=O)n(Cc2cccc(CN3CCCC3)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2nc(C)n(Cc3cccc(CNc4ccccn4)c3)c2n1 |
| InChI | InChI=1S/C25H34N6O4.C22H25N7O2.C22H30N6O3.C22H30N6O/c1-4-5-13-33-23-28-21(26)20-22(29-23)31(24(27-20)35-25(32)34-17(2)3)16-19-10-8-9-18(14-19)15-30-11-6-7-12-30;1-15-26-19-20(23)27-22(31-11-10-30-2)28-21(19)29(15)14-17-7-5-6-16(12-17)13-25-18-8-3-4-9-24-18;1-3-27-18-19(23)24-21(31-12-11-30-2)25-20(18)28(22(27)29)15-17-8-6-7-16(13-17)14-26-9-4-5-10-26;1-3-4-12-29-22-25-20(23)19-21(26-22)28(16(2)24-19)15-18-9-7-8-17(13-18)14-27-10-5-6-11-27/h8-10,14,17H,4-7,11-13,15-16H2,1-3H3,(H2,26,28,29);3-9,12H,10-11,13-14H2,1-2H3,(H,24,25)(H2,23,27,28);6-8,13H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,25);7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,25,26) |
| InChIKey | GBZICMHHRSKHTG-UHFFFAOYSA-N |
| XLogP | 12.36 |
| TPSA | 413.14 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 126 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1723.12 |
| LogP ≤ 5 | 12.36 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|