C109H162ClK2LiN26O31 — CID 167687226
lithium;dipotassium;2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid;tert-butyl N-[[2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[2-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethanol;ethyl 2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;oxido formate;hydroxide (PubChem CID 167687226) has the molecular formula C109H162ClK2LiN26O31 and a molecular weight of 2453.24 g/mol. Its IUPAC name is lithium;dipotassium;2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid;tert-butyl N-[[2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[2-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethanol;ethyl 2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;oxido formate;hydroxide.
| Compound Name | lithium;dipotassium;2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid;tert-butyl N-[[2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[2-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethanol;ethyl 2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;oxido formate;hydroxide |
|---|---|
| PubChem CID | 167687226 |
| Molecular Formula | C109H162ClK2LiN26O31 |
| Molecular Weight | 2453.24 g/mol |
| Exact Mass | 2451.10 |
| IUPAC Name | lithium;dipotassium;2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid;tert-butyl N-[[2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[2-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethanol;ethyl 2-[4-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;oxido formate;hydroxide |
| SMILES | CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2CO)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(c3ncc(C(=O)O)cn3)CC2CO)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cnc(N2CCNCC2CO)nc1)C(=O)OC(C)(C)C.CCO.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(c3ncc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn3)C(CO)C2)nc1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-] |
| InChI | InChI=1S/C27H39N7O7.C27H39N5O5.C25H35N7O7.C20H33N5O5.C7H7ClN2O2.C2H6O.CH2O3.2K.Li.H2O.H/c1-8-39-21(36)19-13-30-22(31-14-19)32-9-10-33(20(16-32)17-35)23-28-11-18(12-29-23)15-34(24(37)40-26(2,3)4)25(38)41-27(5,6)7;1-26(2,3)36-24(34)32(25(35)37-27(4,5)6)17-21-14-28-23(29-15-21)31-13-12-30(18-22(31)19-33)16-20-10-8-7-9-11-20;1-24(2,3)38-22(36)32(23(37)39-25(4,5)6)13-16-9-26-21(27-10-16)31-8-7-30(14-18(31)15-33)20-28-11-17(12-29-20)19(34)35;1-19(2,3)29-17(27)25(18(28)30-20(4,5)6)12-14-9-22-16(23-10-14)24-8-7-21-11-15(24)13-26;1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-3;2-1-4-3;;;;;/h11-14,20,35H,8-10,15-17H2,1-7H3;7-11,14-15,22,33H,12-13,16-19H2,1-6H3;9-12,18,33H,7-8,13-15H2,1-6H3,(H,34,35);9-10,15,21,26H,7-8,11-13H2,1-6H3;3-4H,2H2,1H3;3H,2H2,1H3;1,3H;;;;1H2;/q;;;;;;;3*+1;;-1/p-2 |
| InChIKey | GNESGTTZLWPYIF-UHFFFAOYSA-L |
| XLogP | 1.57 |
| TPSA | 708.94 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2453.24 |
| LogP ≤ 5 | 1.57 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 52 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|