C100H102Br4Cl2IN23O7 — CID 160793614
2-bromo-1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-8-chloroimidazo[1,2-a]pyrazine;tert-butyl (3S)-3-[[2-(3-bromophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-iodo-2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;3-chloropyrazin-2-amine (PubChem CID 160793614) has the molecular formula C100H102Br4Cl2IN23O7 and a molecular weight of 2255.50 g/mol. Its IUPAC name is 2-bromo-1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-8-chloroimidazo[1,2-a]pyrazine;tert-butyl (3S)-3-[[2-(3-bromophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-iodo-2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;3-chloropyrazin-2-amine.
| Compound Name | 2-bromo-1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-8-chloroimidazo[1,2-a]pyrazine;tert-butyl (3S)-3-[[2-(3-bromophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-iodo-2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;3-chloropyrazin-2-amine |
|---|---|
| PubChem CID | 160793614 |
| Molecular Formula | C100H102Br4Cl2IN23O7 |
| Molecular Weight | 2255.50 g/mol |
| Exact Mass | 2249.35 |
| IUPAC Name | 2-bromo-1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-8-chloroimidazo[1,2-a]pyrazine;tert-butyl (3S)-3-[[2-(3-bromophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-iodo-2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[2-(3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate;3-chloropyrazin-2-amine |
| SMILES | CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(I)n3cc(-c4cccc(-c5ccncc5)c4)nc23)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccn3cc(-c4cccc(-c5ccncc5)c4)nc23)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccn3cc(-c4cccc(Br)c4)nc23)C1.Clc1nccn2cc(-c3cccc(Br)c3)nc12.Nc1nccnc1Cl.O=C(CBr)c1cccc(Br)c1 |
| InChI | InChI=1S/C27H29IN6O2.C27H30N6O2.C22H26BrN5O2.C12H7BrClN3.C8H6Br2O.C4H4ClN3/c1-27(2,3)36-26(35)33-13-5-8-21(16-33)31-24-25-32-22(17-34(25)23(28)15-30-24)20-7-4-6-19(14-20)18-9-11-29-12-10-18;1-27(2,3)35-26(34)33-14-5-8-22(17-33)30-24-25-31-23(18-32(25)15-13-29-24)21-7-4-6-20(16-21)19-9-11-28-12-10-19;1-22(2,3)30-21(29)28-10-5-8-17(13-28)25-19-20-26-18(14-27(20)11-9-24-19)15-6-4-7-16(23)12-15;13-9-3-1-2-8(6-9)10-7-17-5-4-15-11(14)12(17)16-10;9-5-8(11)6-2-1-3-7(10)4-6;5-3-4(6)8-2-1-7-3/h4,6-7,9-12,14-15,17,21H,5,8,13,16H2,1-3H3,(H,30,31);4,6-7,9-13,15-16,18,22H,5,8,14,17H2,1-3H3,(H,29,30);4,6-7,9,11-12,14,17H,5,8,10,13H2,1-3H3,(H,24,25);1-7H;1-4H,5H2;1-2H,(H2,6,8)/t21-;22-;17-;;;/m000.../s1 |
| InChIKey | SCDMEDOVIQVFED-UNTIKHKBSA-N |
| XLogP | 23.67 |
| TPSA | 340.12 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 137 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2255.50 |
| LogP ≤ 5 | 23.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|