2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide
C163H157N55O15S2 — CID 158469094
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide
SMILESCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.COCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(C)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(NCCO)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCCN)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc(C)n4)cc3)n2)c1.Cc1cccc(Nc2nnc(-c3ccc(Oc4cc(N)ncn4)cc3)o2)c1.Cc1cccc(Nc2nnc(-c3ccc(Oc4ccnc(N)n4)cc3)o2)c1.O=S
InChIInChI=1S/C22H23N7O3.C21H22N8O2.C21H22N8OS.C21H21N7O2.C20H19N7O.C20H18N6O.2C19H16N6O2.OS/c1-14-4-3-5-16(12-14)24-22-27-20(28-29-22)15-6-8-17(9-7-15)32-19-13-18(25-21(23)26-19)31-11-10-30-2;1-13-3-2-4-15(11-13)24-21-27-19(28-29-21)14-5-7-16(8-6-14)31-18-12-17(22)25-20(26-18)23-9-10-30;1-13-3-2-4-15(11-13)24-20-27-19(28-29-20)14-5-7-16(8-6-14)30-18-12-17(23)25-21(26-18)31-10-9-22;1-3-29-17-12-18(25-20(22)24-17)30-16-9-7-14(8-10-16)19-26-21(28-27-19)23-15-6-4-5-13(2)11-15;1-12-4-3-5-15(10-12)24-20-25-19(26-27-20)14-6-8-16(9-7-14)28-18-11-17(21)22-13(2)23-18;1-13-4-3-5-16(12-13)23-20-24-19(25-26-20)15-6-8-17(9-7-15)27-18-10-11-21-14(2)22-18;1-12-3-2-4-14(9-12)23-19-25-24-18(27-19)13-5-7-15(8-6-13)26-17-10-16(20)21-11-22-17;1-12-3-2-4-14(11-12)22-19-25-24-17(27-19)13-5-7-15(8-6-13)26-16-9-10-21-18(20)23-16;1-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,25,26)(H2,24,27,28,29);2-8,11-12,30H,9-10H2,1H3,(H3,22,23,25,26)(H2,24,27,28,29);2-8,11-12H,9-10,22H2,1H3,(H2,23,25,26)(H2,24,27,28,29);4-12H,3H2,1-2H3,(H2,22,24,25)(H2,23,26,27,28);3-11H,1-2H3,(H2,21,22,23)(H2,24,25,26,27);3-12H,1-2H3,(H2,23,24,25,26);2-11H,1H3,(H,23,25)(H2,20,21,22);2-11H,1H3,(H,22,25)(H2,20,21,23);
InChIKeyHGCXBMBMGYTKMR-UHFFFAOYSA-N
MW3190.55 g/mol
LogP30.61
Rot. Bonds52
About 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide
2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide (PubChem CID 158469094) has the molecular formula C163H157N55O15S2 and a molecular weight of 3190.55 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide.
Molecular Properties
| Compound Name | 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide |
|---|---|
| PubChem CID | 158469094 |
| Molecular Formula | C163H157N55O15S2 |
| Molecular Weight | 3190.55 g/mol |
| Exact Mass | 3188.27 |
| IUPAC Name | 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide |
| SMILES | CCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.COCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(C)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(NCCO)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCCN)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc(C)n4)cc3)n2)c1.Cc1cccc(Nc2nnc(-c3ccc(Oc4cc(N)ncn4)cc3)o2)c1.Cc1cccc(Nc2nnc(-c3ccc(Oc4ccnc(N)n4)cc3)o2)c1.O=S |
| InChI | InChI=1S/C22H23N7O3.C21H22N8O2.C21H22N8OS.C21H21N7O2.C20H19N7O.C20H18N6O.2C19H16N6O2.OS/c1-14-4-3-5-16(12-14)24-22-27-20(28-29-22)15-6-8-17(9-7-15)32-19-13-18(25-21(23)26-19)31-11-10-30-2;1-13-3-2-4-15(11-13)24-21-27-19(28-29-21)14-5-7-16(8-6-14)31-18-12-17(22)25-20(26-18)23-9-10-30;1-13-3-2-4-15(11-13)24-20-27-19(28-29-20)14-5-7-16(8-6-14)30-18-12-17(23)25-21(26-18)31-10-9-22;1-3-29-17-12-18(25-20(22)24-17)30-16-9-7-14(8-10-16)19-26-21(28-27-19)23-15-6-4-5-13(2)11-15;1-12-4-3-5-15(10-12)24-20-25-19(26-27-20)14-6-8-16(9-7-14)28-18-11-17(21)22-13(2)23-18;1-13-4-3-5-16(12-13)23-20-24-19(25-26-20)15-6-8-17(9-7-15)27-18-10-11-21-14(2)22-18;1-12-3-2-4-14(9-12)23-19-25-24-18(27-19)13-5-7-15(8-6-13)26-17-10-16(20)21-11-22-17;1-12-3-2-4-14(11-12)22-19-25-24-17(27-19)13-5-7-15(8-6-13)26-16-9-10-21-18(20)23-16;1-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,25,26)(H2,24,27,28,29);2-8,11-12,30H,9-10H2,1H3,(H3,22,23,25,26)(H2,24,27,28,29);2-8,11-12H,9-10,22H2,1H3,(H2,23,25,26)(H2,24,27,28,29);4-12H,3H2,1-2H3,(H2,22,24,25)(H2,23,26,27,28);3-11H,1-2H3,(H2,21,22,23)(H2,24,25,26,27);3-12H,1-2H3,(H2,23,24,25,26);2-11H,1H3,(H,23,25)(H2,20,21,22);2-11H,1H3,(H,22,25)(H2,20,21,23); |
| InChIKey | HGCXBMBMGYTKMR-UHFFFAOYSA-N |
| XLogP | 30.61 |
| TPSA | 988.76 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 66 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 235 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3190.55 |
| LogP ≤ 5 | 30.61 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 66 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide (CID 158469094) is 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide is CCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.COCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(C)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(NCCO)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCCN)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc(C)n4)cc3)n2)c1.Cc1cccc(Nc2nnc(-c3ccc(Oc4cc(N)ncn4)cc3)o2)c1.Cc1cccc(Nc2nnc(-c3ccc(Oc4ccnc(N)n4)cc3)o2)c1.O=S.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide?
The InChIKey is HGCXBMBMGYTKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3.C21H22N8O2.C21H22N8OS.C21H21N7O2.C20H19N7O.C20H18N6O.2C19H16N6O2.OS/c1-14-4-3-5-16(12-14)24-22-27-20(28-29-22)15-6-8-17(9-7-15)32-19-13-18(25-21(23)26-19)31-11-10-30-2;1-13-3-2-4-15(11-13)24-21-27-19(28-29-21)14-5-7-16(8-6-14)31-18-12-17(22)25-20(26-18)23-9-10-30;1-13-3-2-4-15(11-13)24-20-27-19(28-29-20)14-5-7-16(8-6-14)30-18-12-17(23)25-21(26-18)31-10-9-22;1-3-29-17-12-18(25-20(22)24-17)30-16-9-7-14(8-10-16)19-26-21(28-27-19)23-15-6-4-5-13(2)11-15;1-12-4-3-5-15(10-12)24-20-25-19(26-27-20)14-6-8-16(9-7-14)28-18-11-17(21)22-13(2)23-18;1-13-4-3-5-16(12-13)23-20-24-19(25-26-20)15-6-8-17(9-7-15)27-18-10-11-21-14(2)22-18;1-12-3-2-4-14(9-12)23-19-25-24-18(27-19)13-5-7-15(8-6-13)26-17-10-16(20)21-11-22-17;1-12-3-2-4-14(11-12)22-19-25-24-17(27-19)13-5-7-15(8-6-13)26-16-9-10-21-18(20)23-16;1-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,25,26)(H2,24,27,28,29);2-8,11-12,30H,9-10H2,1H3,(H3,22,23,25,26)(H2,24,27,28,29);2-8,11-12H,9-10,22H2,1H3,(H2,23,25,26)(H2,24,27,28,29);4-12H,3H2,1-2H3,(H2,22,24,25)(H2,23,26,27,28);3-11H,1-2H3,(H2,21,22,23)(H2,24,25,26,27);3-12H,1-2H3,(H2,23,24,25,26);2-11H,1H3,(H,23,25)(H2,20,21,22);2-11H,1H3,(H,22,25)(H2,20,21,23);.
What are the key properties of 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide?
2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide has a molecular weight of 3190.55 g/mol, XLogP of 30.61, 52 rotatable bonds, 24 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-[[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]amino]ethanol;5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;5-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;4-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;4-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;sulfur monoxide is sourced from PubChem (CID 158469094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158469094 — identifiers, structure, computed properties (public domain)
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