C102H161FK70N32O12 — CID 160639985
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(3-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine;2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-butyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;potassiopotassium (PubChem CID 160639985) has the molecular formula C102H161FK70N32O12 and a molecular weight of 4783.48 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(3-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine;2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-butyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;potassiopotassium.
| Compound Name | N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(3-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine;2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-butyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;potassiopotassium |
|---|---|
| PubChem CID | 160639985 |
| Molecular Formula | C102H161FK70N32O12 |
| Molecular Weight | 4783.48 g/mol |
| Exact Mass | 4772.76 |
| IUPAC Name | N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-butyl-2-N-[(3-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine;2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-butyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;potassiopotassium |
| SMILES | CCCCNc1nc(NCCOCCOCCN)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.CCCCNc1nc(NCCOCCOCCN)nc(NCc2cccc(F)c2)n1.NCCOCCOCCNC(=O)c1ccc(CNc2nc(NCC3CCCCC3)nc(NC3CC4CCC3C4)n2)cc1.NCCOCCOCCNC(=O)c1ccc(CNc2nc(NCC3CCCCC3)nc(NC3CCC3)n2)cc1.[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K] |
| InChI | InChI=1S/C31H48N8O3.C28H44N8O3.C23H37N9O4.C20H32FN7O2.70K/c32-12-14-41-16-17-42-15-13-33-28(40)25-9-6-23(7-10-25)21-35-30-37-29(34-20-22-4-2-1-3-5-22)38-31(39-30)36-27-19-24-8-11-26(27)18-24;29-13-15-38-17-18-39-16-14-30-25(37)23-11-9-22(10-12-23)20-32-27-34-26(31-19-21-5-2-1-3-6-21)35-28(36-27)33-24-7-4-8-24;1-2-3-9-25-21-27-22(26-10-16-36-18-17-35-15-8-24)29-23(28-21)31-13-11-30(12-14-31)19-4-6-20(7-5-19)32(33)34;1-2-3-8-23-18-26-19(24-9-11-30-13-12-29-10-7-22)28-20(27-18)25-15-16-5-4-6-17(21)14-16;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-7,9-10,22,24,26-27H,1-5,8,11-21,32H2,(H,33,40)(H3,34,35,36,37,38,39);9-12,21,24H,1-8,13-20,29H2,(H,30,37)(H3,31,32,33,34,35,36);4-7H,2-3,8-18,24H2,1H3,(H2,25,26,27,28,29);4-6,14H,2-3,7-13,15,22H2,1H3,(H3,23,24,25,26,27,28);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; |
| InChIKey | RJAXMGWURJSJFF-UHFFFAOYSA-N |
| XLogP | -15.74 |
| TPSA | 572.75 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 217 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4783.48 |
| LogP ≤ 5 | -15.74 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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