C109H96Br4N30O11 — CID 158354078
4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-hydroxybenzamide;N-(4-bromo-2-pyridinyl)pyrazin-2-amine;2,4-dibromopyridine;methyl 4-[[[4-(2-amino-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[(4-bromo-2-pyridinyl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[[4-[2-(2-oxopropyl)-4-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;pyrazin-2-amine;hydrate (PubChem CID 158354078) has the molecular formula C109H96Br4N30O11 and a molecular weight of 2321.78 g/mol. Its IUPAC name is 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-hydroxybenzamide;N-(4-bromo-2-pyridinyl)pyrazin-2-amine;2,4-dibromopyridine;methyl 4-[[[4-(2-amino-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[(4-bromo-2-pyridinyl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[[4-[2-(2-oxopropyl)-4-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;pyrazin-2-amine;hydrate.
| Compound Name | 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-hydroxybenzamide;N-(4-bromo-2-pyridinyl)pyrazin-2-amine;2,4-dibromopyridine;methyl 4-[[[4-(2-amino-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[(4-bromo-2-pyridinyl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[[4-[2-(2-oxopropyl)-4-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;pyrazin-2-amine;hydrate |
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| PubChem CID | 158354078 |
| Molecular Formula | C109H96Br4N30O11 |
| Molecular Weight | 2321.78 g/mol |
| Exact Mass | 2316.46 |
| IUPAC Name | 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-hydroxybenzamide;N-(4-bromo-2-pyridinyl)pyrazin-2-amine;2,4-dibromopyridine;methyl 4-[[[4-(2-amino-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[(4-bromo-2-pyridinyl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[[4-[2-(2-oxopropyl)-4-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;pyrazin-2-amine;hydrate |
| SMILES | Brc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.CC(=O)Nc1cc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3)c3cnccn3)c2)ccn1.COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(CC(C)=O)c3)ccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(N)c3)ccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cc(Br)ccn2)cc1.Nc1cnccn1.O |
| InChI | InChI=1S/C26H23N5O3.C24H21N7O3.C23H20N6O2.C18H15BrN4O2.C9H7BrN4.C5H3Br2N.C4H5N3.H2O/c1-18(32)13-23-14-21(7-9-28-23)22-8-10-29-24(15-22)31(25-16-27-11-12-30-25)17-19-3-5-20(6-4-19)26(33)34-2;1-16(32)29-21-12-19(6-8-26-21)20-7-9-27-22(13-20)31(23-14-25-10-11-28-23)15-17-2-4-18(5-3-17)24(33)30-34;1-31-23(30)17-4-2-16(3-5-17)15-29(22-14-25-10-11-28-22)21-13-19(7-9-27-21)18-6-8-26-20(24)12-18;1-25-18(24)14-4-2-13(3-5-14)12-23(17-11-20-8-9-22-17)16-10-15(19)6-7-21-16;10-7-1-2-12-8(5-7)14-9-6-11-3-4-13-9;6-4-1-2-8-5(7)3-4;5-4-3-6-1-2-7-4;/h3-12,14-16H,13,17H2,1-2H3;2-14,34H,15H2,1H3,(H,30,33)(H,26,29,32);2-14H,15H2,1H3,(H2,24,26);2-11H,12H2,1H3;1-6H,(H,12,13,14);1-3H;1-3H,(H2,5,7);1H2 |
| InChIKey | UMXTVLFBMMQPBZ-UHFFFAOYSA-N |
| XLogP | 19.16 |
| TPSA | 553.62 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2321.78 |
| LogP ≤ 5 | 19.16 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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