C160H155Cl5F13N35O28S4 — CID 157405064
3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 157405064) has the molecular formula C160H155Cl5F13N35O28S4 and a molecular weight of 3568.72 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine.
| Compound Name | 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine |
|---|---|
| PubChem CID | 157405064 |
| Molecular Formula | C160H155Cl5F13N35O28S4 |
| Molecular Weight | 3568.72 g/mol |
| Exact Mass | 3563.89 |
| IUPAC Name | 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine |
| SMILES | CC(C)Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1F.CC(C)Oc1ncnc(Oc2ccc(S(C)(=O)=O)cc2F)c1F.COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.COc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.Cc1c(Nc2c(F)cc(C#N)cc2Cl)ncnc1OC(C)(C)C.[C-]#[N+]c1ccc(Nc2ncnc(OC(C)C)c2F)c(Cl)c1.[C-]#[N+]c1ccc(Nc2ncnc(OC(C)C)c2F)c(F)c1.[C-]#[N+]c1ccc(Nc2ncnc(OC(C)C)c2OC)c(Cl)c1.[C-]#[N+]c1ccc(Oc2ncnc(OC(C)C)c2F)c(Cl)c1.[C-]#[N+]c1ccc(Oc2ncnc(OC(C)C)c2F)c(F)c1.[C-]#[N+]c1ccc(Oc2ncnc(OC(C)C)c2OC)c(Cl)c1 |
| InChI | InChI=1S/C16H16ClFN4O.C15H15ClN4O2.C15H14ClN3O3.C15H18FN3O4S.C15H17FN2O5S.C14H12ClFN4O.C14H11ClFN3O2.C14H12F2N4O.C14H15F2N3O3S.C14H11F2N3O2.C14H14F2N2O4S/c1-9-14(20-8-21-15(9)23-16(2,3)4)22-13-11(17)5-10(7-19)6-12(13)18;1-9(2)22-15-13(21-4)14(18-8-19-15)20-12-6-5-10(17-3)7-11(12)16;1-9(2)21-14-13(20-4)15(19-8-18-14)22-12-6-5-10(17-3)7-11(12)16;1-9(2)23-15-13(22-3)14(17-8-18-15)19-12-6-5-10(7-11(12)16)24(4,20)21;1-9(2)22-14-13(21-3)15(18-8-17-14)23-12-6-5-10(7-11(12)16)24(4,19)20;1-8(2)21-14-12(16)13(18-7-19-14)20-11-5-4-9(17-3)6-10(11)15;1-8(2)20-13-12(16)14(19-7-18-13)21-11-5-4-9(17-3)6-10(11)15;1-8(2)21-14-12(16)13(18-7-19-14)20-11-5-4-9(17-3)6-10(11)15;1-8(2)22-14-12(16)13(17-7-18-14)19-11-5-4-9(6-10(11)15)23(3,20)21;1-8(2)20-13-12(16)14(19-7-18-13)21-11-5-4-9(17-3)6-10(11)15;1-8(2)21-13-12(16)14(18-7-17-13)22-11-5-4-9(6-10(11)15)23(3,19)20/h5-6,8H,1-4H3,(H,20,21,22);5-9H,1-2,4H3,(H,18,19,20);5-9H,1-2,4H3;5-9H,1-4H3,(H,17,18,19);5-9H,1-4H3;4-8H,1-2H3,(H,18,19,20);4-8H,1-2H3;4-8H,1-2H3,(H,18,19,20);4-8H,1-3H3,(H,17,18,19);4-8H,1-2H3;4-8H,1-3H3 |
| InChIKey | BNPWNEGMLDTVPO-UHFFFAOYSA-N |
| XLogP | 39.92 |
| TPSA | 726.87 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 245 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3568.72 |
| LogP ≤ 5 | 39.92 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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