C126H128ClN27O13 — CID 162216698
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-butylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(6-chloro-3-pyridinyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-(3-methoxypropyl)benzamide;N-[4-[2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 162216698) has the molecular formula C126H128ClN27O13 and a molecular weight of 2264.04 g/mol. Its IUPAC name is 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-butylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(6-chloro-3-pyridinyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-(3-methoxypropyl)benzamide;N-[4-[2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide.
| Compound Name | 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-butylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(6-chloro-3-pyridinyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-(3-methoxypropyl)benzamide;N-[4-[2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide |
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| PubChem CID | 162216698 |
| Molecular Formula | C126H128ClN27O13 |
| Molecular Weight | 2264.04 g/mol |
| Exact Mass | 2261.99 |
| IUPAC Name | 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-butylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(6-chloro-3-pyridinyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-(3-methoxypropyl)benzamide;N-[4-[2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]phenyl]acetamide |
| SMILES | CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)c3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)NCc4ccc(Cl)nc4)c3)n2)cc1.CCCCNC(=O)c1cccc(Nc2nccc(-c3ccc(NC(C)=O)cc3)n2)c1.COCCCNC(=O)c1cccc(Nc2nccc(-c3ccc(NC(C)=O)cc3)n2)c1.COc1ccccc1N1CCN(C(=O)c2cccc(Nc3nccc(-c4ccc(NC(C)=O)cc4)n3)c2)CC1 |
| InChI | InChI=1S/C30H30N6O3.C25H21ClN6O2.C25H27N5O3.C23H25N5O3.C23H25N5O2/c1-21(37)32-24-12-10-22(11-13-24)26-14-15-31-30(34-26)33-25-7-5-6-23(20-25)29(38)36-18-16-35(17-19-36)27-8-3-4-9-28(27)39-2;1-16(33)30-20-8-6-18(7-9-20)22-11-12-27-25(32-22)31-21-4-2-3-19(13-21)24(34)29-15-17-5-10-23(26)28-14-17;1-16-14-30(15-17(2)33-16)24(32)20-5-4-6-22(13-20)28-25-26-12-11-23(29-25)19-7-9-21(10-8-19)27-18(3)31;1-16(29)26-19-9-7-17(8-10-19)21-11-13-25-23(28-21)27-20-6-3-5-18(15-20)22(30)24-12-4-14-31-2;1-3-4-13-24-22(30)18-6-5-7-20(15-18)27-23-25-14-12-21(28-23)17-8-10-19(11-9-17)26-16(2)29/h3-15,20H,16-19H2,1-2H3,(H,32,37)(H,31,33,34);2-14H,15H2,1H3,(H,29,34)(H,30,33)(H,27,31,32);4-13,16-17H,14-15H2,1-3H3,(H,27,31)(H,26,28,29);3,5-11,13,15H,4,12,14H2,1-2H3,(H,24,30)(H,26,29)(H,25,27,28);5-12,14-15H,3-4,13H2,1-2H3,(H,24,30)(H,26,29)(H,25,27,28)/t;;16-,17+;; |
| InChIKey | ZTOHQIVBXMKTGU-KVMWQEKXSA-N |
| XLogP | 21.72 |
| TPSA | 506.29 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 167 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2264.04 |
| LogP ≤ 5 | 21.72 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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