1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine

C79H75FN32O6 — CID 160730742

About 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine

1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 160730742) has the molecular formula C79H75FN32O6 and a molecular weight of 1587.68 g/mol. Its IUPAC name is 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 160730742
• Molecular Formula: C79H75FN32O6
• Molecular Weight: 1587.68 g/mol
• Exact Mass: 1586.65
• IUPAC Name: 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(=O)c1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1OC.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1OC
• InChI: InChI=1S/2C20H20N8O2.C20H18N8O.C19H17FN8O/c1-29-15-10-6-9-14(18(15)30-2)25-20-26-19(21)28(27-20)17-11-16(22-12-23-17)24-13-7-4-3-5-8-13;1-29-15-9-8-14(10-16(15)30-2)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-13-6-4-3-5-7-13;1-13(29)14-6-5-9-16(10-14)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-15-7-3-2-4-8-15;1-29-13-7-8-15(14(20)9-13)25-19-26-18(21)28(27-19)17-10-16(22-11-23-17)24-12-5-3-2-4-6-12/h2*3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-12H,1H3,(H,22,23,24)(H3,21,25,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27)
• InChIKey: RUHNSVGQPQXPRF-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 489.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1587.68
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 160730742) is 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine is CC(=O)c1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1OC.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1OC.

What is the InChIKey of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is RUHNSVGQPQXPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N8O2.C20H18N8O.C19H17FN8O/c1-29-15-10-6-9-14(18(15)30-2)25-20-26-19(21)28(27-20)17-11-16(22-12-23-17)24-13-7-4-3-5-8-13;1-29-15-9-8-14(10-16(15)30-2)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-13-6-4-3-5-7-13;1-13(29)14-6-5-9-16(10-14)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-15-7-3-2-4-8-15;1-29-13-7-8-15(14(20)9-13)25-19-26-18(21)28(27-19)17-10-16(22-11-23-17)24-12-5-3-2-4-6-12/h2*3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-12H,1H3,(H,22,23,24)(H3,21,25,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27).

What are the key properties of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1587.68 g/mol, XLogP of 12.89, 26 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 160730742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).