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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine

C103H105FN42O2 — CID 158813917

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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 158813917) has the molecular formula C103H105FN42O2 and a molecular weight of 1982.26 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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 158813917
• Molecular Formula: C103H105FN42O2
• Molecular Weight: 1982.26 g/mol
• Exact Mass: 1980.94
• 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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(=O)c1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(F)c1.Cc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1
• InChI: InChI=1S/C23H27N9.C22H25N9.C20H18N8O.C19H17FN8O.C19H18N8/c1-4-31(5-2)18-11-12-19(16(3)13-18)28-23-29-22(24)32(30-23)21-14-20(25-15-26-21)27-17-9-7-6-8-10-17;1-3-30(4-2)18-12-10-17(11-13-18)27-22-28-21(23)31(29-22)20-14-19(24-15-25-20)26-16-8-6-5-7-9-16;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;1-13-7-5-6-10-15(13)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-14-8-3-2-4-9-14/h6-15H,4-5H2,1-3H3,(H,25,26,27)(H3,24,28,29,30);5-15H,3-4H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);2-12H,1H3,(H,22,23,24)(H3,21,25,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);2-12H,1H3,(H,21,22,23)(H3,20,24,25,26)
• InChIKey: IVAKHHSTZVOOOE-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 565.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.26
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine (CID 158813917) 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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine is CC(=O)c1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(F)c1.Cc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1.

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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is IVAKHHSTZVOOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9.C22H25N9.C20H18N8O.C19H17FN8O.C19H18N8/c1-4-31(5-2)18-11-12-19(16(3)13-18)28-23-29-22(24)32(30-23)21-14-20(25-15-26-21)27-17-9-7-6-8-10-17;1-3-30(4-2)18-12-10-17(11-13-18)27-22-28-21(23)31(29-22)20-14-19(24-15-25-20)26-16-8-6-5-7-9-16;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;1-13-7-5-6-10-15(13)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-14-8-3-2-4-9-14/h6-15H,4-5H2,1-3H3,(H,25,26,27)(H3,24,28,29,30);5-15H,3-4H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);2-12H,1H3,(H,22,23,24)(H3,21,25,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);2-12H,1H3,(H,21,22,23)(H3,20,24,25,26).

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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1982.26 g/mol, XLogP of 18.29, 33 rotatable bonds, 15 hydrogen bond donors, and 44 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-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-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-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158813917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).