C135H172F3N37O18 — CID 162124990
6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 162124990) has the molecular formula C135H172F3N37O18 and a molecular weight of 2658.10 g/mol. Its IUPAC name is 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.
| Compound Name | 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one |
|---|---|
| PubChem CID | 162124990 |
| Molecular Formula | C135H172F3N37O18 |
| Molecular Weight | 2658.10 g/mol |
| Exact Mass | 2656.36 |
| IUPAC Name | 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one |
| SMILES | CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNc4ccccn4)c3)c2n1.CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CN(CC2CC2)C(=O)OCC)c1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1.Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1 |
| InChI | InChI=1S/C26H34N6O7.C23H32N6O2.C22H27F3N6O3.C22H25N7O2.C22H28N6O2.C20H26N6O2/c1-4-36-25(33)31(14-17-9-10-17)15-18-7-6-8-19(13-18)16-32-22-20(28-24(32)39-26(34)37-5-2)21(27)29-23(30-22)38-12-11-35-3;1-3-4-12-31-22-26-20(24)19-21(27-22)29(23(30)25-19)15-18-7-5-6-17(13-18)14-28-10-8-16(2)9-11-28;1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;1-2-3-11-31-21-27-19(23)18-20(28-21)29(22(30)26-18)14-16-8-6-7-15(12-16)13-25-17-9-4-5-10-24-17;23-19-18-20(26-21(25-19)30-17-8-1-2-9-17)28(22(29)24-18)14-16-7-5-6-15(12-16)13-27-10-3-4-11-27;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h6-8,13,17H,4-5,9-12,14-16H2,1-3H3,(H2,27,29,30);5-7,13,16H,3-4,8-12,14-15H2,1-2H3,(H,25,30)(H2,24,26,27);9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);4-10,12H,2-3,11,13-14H2,1H3,(H,24,25)(H,26,30)(H2,23,27,28);5-7,12,17H,1-4,8-11,13-14H2,(H,24,29)(H2,23,25,26);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24) |
| InChIKey | ZHXDRFAJINMCLZ-UHFFFAOYSA-N |
| XLogP | 17.06 |
| TPSA | 694.36 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 193 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2658.10 |
| LogP ≤ 5 | 17.06 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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