C92H101Cl9IN36O8- — CID 158813586
4-N-(3-aminophenyl)-5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;3-nitroaniline;prop-2-enoyl chloride;2,4,5-trichloropyrimidine;iodide (PubChem CID 158813586) has the molecular formula C92H101Cl9IN36O8- and a molecular weight of 2285.04 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;3-nitroaniline;prop-2-enoyl chloride;2,4,5-trichloropyrimidine;iodide.
| Compound Name | 4-N-(3-aminophenyl)-5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;3-nitroaniline;prop-2-enoyl chloride;2,4,5-trichloropyrimidine;iodide |
|---|---|
| PubChem CID | 158813586 |
| Molecular Formula | C92H101Cl9IN36O8- |
| Molecular Weight | 2285.04 g/mol |
| Exact Mass | 2279.49 |
| IUPAC Name | 4-N-(3-aminophenyl)-5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-chloro-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine;1-(1-methylpiperidin-4-yl)pyrazol-4-amine;3-nitroaniline;prop-2-enoyl chloride;2,4,5-trichloropyrimidine;iodide |
| SMILES | C=CC(=O)Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2Cl)c1.CN1CCC(n2cc(N)cn2)CC1.CN1CCC(n2cc(Nc3ncc(Cl)c(Nc4cccc(N)c4)n3)cn2)CC1.CN1CCC(n2cc(Nc3ncc(Cl)c(Nc4cccc([N+](=O)[O-])c4)n3)cn2)CC1.Clc1ncc(Cl)c(Cl)n1.Nc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(Nc2nc(Cl)ncc2Cl)c1.[I-] |
| InChI | InChI=1S/C22H25ClN8O.C19H21ClN8O2.C19H23ClN8.C10H6Cl2N4O2.C9H16N4.C6H6N2O2.C4HCl3N2.C3H3ClO.HI/c1-3-20(32)26-15-5-4-6-16(11-15)27-21-19(23)13-24-22(29-21)28-17-12-25-31(14-17)18-7-9-30(2)10-8-18;1-26-7-5-15(6-8-26)27-12-14(10-22-27)24-19-21-11-17(20)18(25-19)23-13-3-2-4-16(9-13)28(29)30;1-27-7-5-16(6-8-27)28-12-15(10-23-28)25-19-22-11-17(20)18(26-19)24-14-4-2-3-13(21)9-14;11-8-5-13-10(12)15-9(8)14-6-2-1-3-7(4-6)16(17)18;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;7-5-2-1-3-6(4-5)8(9)10;5-2-1-8-4(7)9-3(2)6;1-2-3(4)5;/h3-6,11-14,18H,1,7-10H2,2H3,(H,26,32)(H2,24,27,28,29);2-4,9-12,15H,5-8H2,1H3,(H2,21,23,24,25);2-4,9-12,16H,5-8,21H2,1H3,(H2,22,24,25,26);1-5H,(H,13,14,15);6-7,9H,2-5,10H2,1H3;1-4H,7H2;1H;2H,1H2;1H/p-1 |
| InChIKey | HHMXJIIHSVAHEV-UHFFFAOYSA-M |
| XLogP | 17.58 |
| TPSA | 551.00 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2285.04 |
| LogP ≤ 5 | 17.58 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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