C84H103BIN25O4 — CID 158756120
2-amino-5-iodopyridine-3-carbaldehyde;2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carbaldehyde;benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-5-(1-cyclohexylpyrazol-4-yl)pyridin-2-amine;3-(1H-benzimidazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine (PubChem CID 158756120) has the molecular formula C84H103BIN25O4 and a molecular weight of 1664.63 g/mol. Its IUPAC name is 2-amino-5-iodopyridine-3-carbaldehyde;2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carbaldehyde;benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-5-(1-cyclohexylpyrazol-4-yl)pyridin-2-amine;3-(1H-benzimidazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine.
| Compound Name | 2-amino-5-iodopyridine-3-carbaldehyde;2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carbaldehyde;benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-5-(1-cyclohexylpyrazol-4-yl)pyridin-2-amine;3-(1H-benzimidazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine |
|---|---|
| PubChem CID | 158756120 |
| Molecular Formula | C84H103BIN25O4 |
| Molecular Weight | 1664.63 g/mol |
| Exact Mass | 1663.78 |
| IUPAC Name | 2-amino-5-iodopyridine-3-carbaldehyde;2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carbaldehyde;benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-5-(1-cyclohexylpyrazol-4-yl)pyridin-2-amine;3-(1H-benzimidazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine |
| SMILES | CN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5[nH]4)c3)cn2)CC1.CN1CCC(n2cc(-c3cnc(N)c(C=O)c3)cn2)CC1.CN1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.Nc1ccccc1N.Nc1ncc(-c2cnn(C3CCCCC3)c2)cc1-c1nc2ccccc2[nH]1.Nc1ncc(I)cc1C=O |
| InChI | InChI=1S/C21H23N7.C21H22N6.C15H26BN3O2.C15H19N5O.C6H5IN2O.C6H8N2/c1-27-8-6-16(7-9-27)28-13-15(12-24-28)14-10-17(20(22)23-11-14)21-25-18-4-2-3-5-19(18)26-21;22-20-17(21-25-18-8-4-5-9-19(18)26-21)10-14(11-23-20)15-12-24-27(13-15)16-6-2-1-3-7-16;1-14(2)15(3,4)21-16(20-14)12-10-17-19(11-12)13-6-8-18(5)9-7-13;1-19-4-2-14(3-5-19)20-9-13(8-18-20)11-6-12(10-21)15(16)17-7-11;7-5-1-4(3-10)6(8)9-2-5;7-5-3-1-2-4-6(5)8/h2-5,10-13,16H,6-9H2,1H3,(H2,22,23)(H,25,26);4-5,8-13,16H,1-3,6-7H2,(H2,22,23)(H,25,26);10-11,13H,6-9H2,1-5H3;6-10,14H,2-5H2,1H3,(H2,16,17);1-3H,(H2,8,9);1-4H,7-8H2 |
| InChIKey | IOCGRVLJSNVOQH-UHFFFAOYSA-N |
| XLogP | 12.90 |
| TPSA | 398.64 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 115 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1664.63 |
| LogP ≤ 5 | 12.90 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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