C162H175N47O15 — CID 164961449
2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)pyrimidin-2-yl]amino]acetic acid;(2R)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[2-(2-methoxyethylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2R)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 164961449) has the molecular formula C162H175N47O15 and a molecular weight of 3020.50 g/mol. Its IUPAC name is 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)pyrimidin-2-yl]amino]acetic acid;(2R)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[2-(2-methoxyethylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2R)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
| Compound Name | 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)pyrimidin-2-yl]amino]acetic acid;(2R)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[2-(2-methoxyethylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2R)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 164961449 |
| Molecular Formula | C162H175N47O15 |
| Molecular Weight | 3020.50 g/mol |
| Exact Mass | 3018.44 |
| IUPAC Name | 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)pyrimidin-2-yl]amino]acetic acid;(2R)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[2-(2-methoxyethylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;(2R)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid |
| SMILES | COCCNc1nc(-c2cccc(C)c2)cc(-c2cn(Cc3cccc(N4CCC[C@H]4C(=O)O)n3)nn2)n1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)(C)C)n4)nn3)nc(NCC(=O)O)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@@H]5C(=O)O)n4)nn3)nc(NC(C)C)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(N[C@@H]3CCOC3)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(N[C@H]3CCOC3)n2)c1 |
| InChI | InChI=1S/2C28H30N8O3.C27H30N8O3.C27H28N8O2.C27H30N8O2.C25H27N7O2/c2*1-18-5-2-6-19(13-18)22-14-23(32-28(31-22)30-21-10-12-39-17-21)24-16-35(34-33-24)15-20-7-3-9-26(29-20)36-11-4-8-25(36)27(37)38;1-18-6-3-7-19(14-18)21-15-22(31-27(30-21)28-11-13-38-2)23-17-34(33-32-23)16-20-8-4-10-25(29-20)35-12-5-9-24(35)26(36)37;1-17-5-2-6-18(13-17)21-14-22(31-27(30-21)29-19-10-11-19)23-16-34(33-32-23)15-20-7-3-9-25(28-20)35-12-4-8-24(35)26(36)37;1-17(2)28-27-30-21(19-8-4-7-18(3)13-19)14-22(31-27)23-16-34(33-32-23)15-20-9-5-11-25(29-20)35-12-6-10-24(35)26(36)37;1-16-7-5-8-17(11-16)19-12-20(29-24(28-19)26-13-23(33)34)21-15-32(31-30-21)14-18-9-6-10-22(27-18)25(2,3)4/h2*2-3,5-7,9,13-14,16,21,25H,4,8,10-12,15,17H2,1H3,(H,37,38)(H,30,31,32);3-4,6-8,10,14-15,17,24H,5,9,11-13,16H2,1-2H3,(H,36,37)(H,28,30,31);2-3,5-7,9,13-14,16,19,24H,4,8,10-12,15H2,1H3,(H,36,37)(H,29,30,31);4-5,7-9,11,13-14,16-17,24H,6,10,12,15H2,1-3H3,(H,36,37)(H,28,30,31);5-12,15H,13-14H2,1-4H3,(H,33,34)(H,26,28,29)/t21-,25+;21-,25-;3*24-;/m10011./s1 |
| InChIKey | BWYGIZCFKZGIMN-RQNHEOSMSA-N |
| XLogP | 21.84 |
| TPSA | 756.15 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 56 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3020.50 |
| LogP ≤ 5 | 21.84 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 56 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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