C148H238ClLiN32O25 — CID 157082933
lithium;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;methane;methyl 3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoate;methyl 3-chloro-3-oxopropanoate;hydroxide (PubChem CID 157082933) has the molecular formula C148H238ClLiN32O25 and a molecular weight of 2908.12 g/mol. Its IUPAC name is lithium;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;methane;methyl 3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoate;methyl 3-chloro-3-oxopropanoate;hydroxide.
| Compound Name | lithium;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;methane;methyl 3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoate;methyl 3-chloro-3-oxopropanoate;hydroxide |
|---|---|
| PubChem CID | 157082933 |
| Molecular Formula | C148H238ClLiN32O25 |
| Molecular Weight | 2908.12 g/mol |
| Exact Mass | 2905.82 |
| IUPAC Name | lithium;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;methane;methyl 3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoate;methyl 3-chloro-3-oxopropanoate;hydroxide |
| SMILES | C.C.C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCN(C(=O)CC(=O)O)CC3)n2)cc1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCNCC3)n2)cc1.COC(=O)CC(=O)Cl.COC(=O)CC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)cc3)n2)CC1.Nc1cc(N2CCN(C(=O)CC(=O)O)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.[Li+].[OH-] |
| InChI | InChI=1S/C39H60N8O7.C38H58N8O7.C35H56N8O4.C28H42N8O3.C4H5ClO3.4CH4.Li.H2O/c1-38(2,3)53-36(50)46(18-11-19-47(30-12-9-8-10-13-30)37(51)54-39(4,5)6)27-29-16-14-28(15-17-29)26-41-35-42-31(40)24-32(43-35)44-20-22-45(23-21-44)33(48)25-34(49)52-7;1-37(2,3)52-35(50)45(17-10-18-46(29-11-8-7-9-12-29)36(51)53-38(4,5)6)26-28-15-13-27(14-16-28)25-40-34-41-30(39)23-31(42-34)43-19-21-44(22-20-43)32(47)24-33(48)49;1-34(2,3)46-32(44)42(19-10-20-43(28-11-8-7-9-12-28)33(45)47-35(4,5)6)25-27-15-13-26(14-16-27)24-38-31-39-29(36)23-30(40-31)41-21-17-37-18-22-41;29-24-17-25(35-13-15-36(16-14-35)26(37)18-27(38)39)34-28(33-24)32-20-22-9-7-21(8-10-22)19-30-11-4-12-31-23-5-2-1-3-6-23;1-8-4(7)2-3(5)6;;;;;;/h14-17,24,30H,8-13,18-23,25-27H2,1-7H3,(H3,40,41,42,43);13-16,23,29H,7-12,17-22,24-26H2,1-6H3,(H,48,49)(H3,39,40,41,42);13-16,23,28,37H,7-12,17-22,24-25H2,1-6H3,(H3,36,38,39,40);7-10,17,23,30-31H,1-6,11-16,18-20H2,(H,38,39)(H3,29,32,33,34);2H2,1H3;4*1H4;;1H2/q;;;;;;;;;+1;/p-1 |
| InChIKey | ADTKDJXUNNTJCF-UHFFFAOYSA-M |
| XLogP | 18.73 |
| TPSA | 716.81 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 207 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2908.12 |
| LogP ≤ 5 | 18.73 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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