C104H121Br2N17O15 — CID 158805709
5-[[(2R)-6-bromo-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide;5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)pyridin-3-amine;(4-methylphenyl) N-[6-bromo-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[6-carbamoyl-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]carbamate (PubChem CID 158805709) has the molecular formula C104H121Br2N17O15 and a molecular weight of 2009.02 g/mol. Its IUPAC name is 5-[[(2R)-6-bromo-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide;5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)pyridin-3-amine;(4-methylphenyl) N-[6-bromo-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[6-carbamoyl-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]carbamate.
| Compound Name | 5-[[(2R)-6-bromo-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide;5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)pyridin-3-amine;(4-methylphenyl) N-[6-bromo-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[6-carbamoyl-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]carbamate |
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| PubChem CID | 158805709 |
| Molecular Formula | C104H121Br2N17O15 |
| Molecular Weight | 2009.02 g/mol |
| Exact Mass | 2005.76 |
| IUPAC Name | 5-[[(2R)-6-bromo-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide;5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)pyridin-3-amine;(4-methylphenyl) N-[6-bromo-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[6-carbamoyl-5-methyl-2-(oxan-4-yl)-3-pyridinyl]carbamate;(4-methylphenyl) N-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]carbamate |
| SMILES | Cc1cc(NC(=O)NC2c3ccc(Br)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(N)=O.Cc1ccc(OC(=O)Nc2cc(C)c(-c3cnc(C)nc3)nc2C2CCOCC2)cc1.Cc1ccc(OC(=O)Nc2cc(C)c(Br)nc2C2CCOCC2)cc1.Cc1ccc(OC(=O)Nc2cc(C)c(C(N)=O)nc2C2CCOCC2)cc1.Cc1ncc(-c2nc(C3CCOCC3)c(N)cc2C)cn1 |
| InChI | InChI=1S/C25H31BrN4O4.C24H26N4O3.C20H23N3O4.C19H21BrN2O3.C16H20N4O/c1-13-10-18(21(29-20(13)23(27)32)14-6-8-34-9-7-14)28-24(33)30-22-16-5-4-15(26)11-17(16)25(2,3)12-19(22)31;1-15-4-6-20(7-5-15)31-24(29)27-21-12-16(2)22(19-13-25-17(3)26-14-19)28-23(21)18-8-10-30-11-9-18;1-12-3-5-15(6-4-12)27-20(25)22-16-11-13(2)17(19(21)24)23-18(16)14-7-9-26-10-8-14;1-12-3-5-15(6-4-12)25-19(23)21-16-11-13(2)18(20)22-17(16)14-7-9-24-10-8-14;1-10-7-14(17)16(12-3-5-21-6-4-12)20-15(10)13-8-18-11(2)19-9-13/h4-5,10-11,14,19,22,31H,6-9,12H2,1-3H3,(H2,27,32)(H2,28,30,33);4-7,12-14,18H,8-11H2,1-3H3,(H,27,29);3-6,11,14H,7-10H2,1-2H3,(H2,21,24)(H,22,25);3-6,11,14H,7-10H2,1-2H3,(H,21,23);7-9,12H,3-6,17H2,1-2H3/t19-,22?;;;;/m1..../s1 |
| InChIKey | IUAYTASHBYDOSX-QPRKNEFCSA-N |
| XLogP | 19.92 |
| TPSA | 450.71 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 138 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2009.02 |
| LogP ≤ 5 | 19.92 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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