C93H147AlBrCs2F3K2LiN15O19S — CID 161214468
dicesium;lithium;dipotassium;alumane;tert-butyl 4-butan-2-ylpiperazine-1-carboxylate;tert-butyl 4-(1-hydroxypropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;5-formyl-4-methyl-1-(2-piperidin-1-ylpropyl)indole-2-carbonitrile;hydride;methyl 2-bromopropanoate;methyl 2-piperidin-1-ylpropanoate;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 161214468) has the molecular formula C93H147AlBrCs2F3K2LiN15O19S and a molecular weight of 2326.18 g/mol. Its IUPAC name is dicesium;lithium;dipotassium;alumane;tert-butyl 4-butan-2-ylpiperazine-1-carboxylate;tert-butyl 4-(1-hydroxypropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;5-formyl-4-methyl-1-(2-piperidin-1-ylpropyl)indole-2-carbonitrile;hydride;methyl 2-bromopropanoate;methyl 2-piperidin-1-ylpropanoate;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
| Compound Name | dicesium;lithium;dipotassium;alumane;tert-butyl 4-butan-2-ylpiperazine-1-carboxylate;tert-butyl 4-(1-hydroxypropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;5-formyl-4-methyl-1-(2-piperidin-1-ylpropyl)indole-2-carbonitrile;hydride;methyl 2-bromopropanoate;methyl 2-piperidin-1-ylpropanoate;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 161214468 |
| Molecular Formula | C93H147AlBrCs2F3K2LiN15O19S |
| Molecular Weight | 2326.18 g/mol |
| Exact Mass | 2323.72 |
| IUPAC Name | dicesium;lithium;dipotassium;alumane;tert-butyl 4-butan-2-ylpiperazine-1-carboxylate;tert-butyl 4-(1-hydroxypropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;5-formyl-4-methyl-1-(2-piperidin-1-ylpropyl)indole-2-carbonitrile;hydride;methyl 2-bromopropanoate;methyl 2-piperidin-1-ylpropanoate;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine |
| SMILES | CC(C)(C)OC(=O)N1CCNCC1.CC(CO)N1CCN(C(=O)OC(C)(C)C)CC1.CCC(C)N1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)C(C)Br.COC(=O)C(C)N1CCCCC1.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CC(C)N1CCCCC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].O=CO[O-].[AlH3].[Cs+].[Cs+].[H-].[H-].[H-].[K+].[K+].[Li+] |
| InChI | InChI=1S/C19H23N3O.C13H15F3N4S.C13H26N2O2.C12H24N2O3.C12H9NO.C9H18N2O2.C9H17NO2.C4H7BrO2.2CH2O3.Al.2Cs.2K.Li.6H/c1-14(21-8-4-3-5-9-21)12-22-17(11-20)10-18-15(2)16(13-23)6-7-19(18)22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-6-11(2)14-7-9-15(10-8-14)12(16)17-13(3,4)5;1-10(9-15)13-5-7-14(8-6-13)11(16)17-12(2,3)4;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8(9(11)12-2)10-6-4-3-5-7-10;1-3(5)4(6)7-2;2*2-1-4-3;;;;;;;;;;;;/h6-7,10,13-14H,3-5,8-9,12H2,1-2H3;5,7-8,17H,1-4,6H2,(H,18,19,20);11H,6-10H2,1-5H3;10,15H,5-9H2,1-4H3;2-3,5,7H,4H2,1H3;10H,4-7H2,1-3H3;8H,3-7H2,1-2H3;3H,1-2H3;2*1,3H;;;;;;;;;;;;/q;;;;;;;;;;;5*+1;;;;3*-1/p-2 |
| InChIKey | STBXTMFEJRITRR-UHFFFAOYSA-L |
| XLogP | -4.16 |
| TPSA | 421.65 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 138 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2326.18 |
| LogP ≤ 5 | -4.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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