6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine

C139H119N45O6S — CID 159862833

About 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine

6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine (PubChem CID 159862833) has the molecular formula C139H119N45O6S and a molecular weight of 2547.86 g/mol. Its IUPAC name is 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine
• PubChem CID: 159862833
• Molecular Formula: C139H119N45O6S
• Molecular Weight: 2547.86 g/mol
• Exact Mass: 2546.01
• IUPAC Name: 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine
• SMILES: CNc1ncc2c(Oc3ccc(-c4nc(Nc5cccc(C)c5)n[nH]4)cc3)cccc2n1.CNc1ncc2cc(Oc3ccc(-c4nc(Nc5cccc(C)c5)n[nH]4)cc3)ccc2n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c3ccncc23)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(N)n4)c4cnccc34)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccc5nc(N)ncc5c4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cccc5nc(N)ncc45)cc3)n2)c1
• InChI: InChI=1S/2C24H21N7O.C23H20N8OS.2C23H19N7O.C22H19N9O/c1-15-5-3-6-17(13-15)27-24-29-22(30-31-24)16-9-11-18(12-10-16)32-21-8-4-7-20-19(21)14-26-23(25-2)28-20;1-15-4-3-5-18(12-15)27-24-29-22(30-31-24)16-6-8-19(9-7-16)32-20-10-11-21-17(13-20)14-26-23(25-2)28-21;1-13-4-3-5-14(10-13)26-22-29-21(30-31-22)16-6-7-18(17-12-25-9-8-15(16)17)32-20-11-19(24)27-23(28-20)33-2;1-14-4-2-5-16(12-14)26-23-28-21(29-30-23)15-8-10-17(11-9-15)31-20-7-3-6-19-18(20)13-25-22(24)27-19;1-14-3-2-4-17(11-14)26-23-28-21(29-30-23)15-5-7-18(8-6-15)31-19-9-10-20-16(12-19)13-25-22(24)27-20;1-12-3-2-4-13(9-12)26-22-29-20(30-31-22)15-5-6-17(16-11-25-8-7-14(15)16)32-19-10-18(23)27-21(24)28-19/h2*3-14H,1-2H3,(H,25,26,28)(H2,27,29,30,31);3-12H,1-2H3,(H2,24,27,28)(H2,26,29,30,31);2*2-13H,1H3,(H2,24,25,27)(H2,26,28,29,30);2-11H,1H3,(H4,23,24,27,28)(H2,26,29,30,31)
• InChIKey: NRJAYVAWNLUGNQ-UHFFFAOYSA-N
• XLogP: 29.06
• TPSA: 711.60 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 46
• Rotatable Bonds: 33
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2547.86
LogP ≤ 5	29.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?

The IUPAC name of 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine (CID 159862833) is 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine.

What is the SMILES notation for 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?

The canonical SMILES for 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine is CNc1ncc2c(Oc3ccc(-c4nc(Nc5cccc(C)c5)n[nH]4)cc3)cccc2n1.CNc1ncc2cc(Oc3ccc(-c4nc(Nc5cccc(C)c5)n[nH]4)cc3)ccc2n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c3ccncc23)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(N)n4)c4cnccc34)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4ccc5nc(N)ncc5c4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cccc5nc(N)ncc45)cc3)n2)c1.

What is the InChIKey of 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?

The InChIKey is NRJAYVAWNLUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N7O.C23H20N8OS.2C23H19N7O.C22H19N9O/c1-15-5-3-6-17(13-15)27-24-29-22(30-31-24)16-9-11-18(12-10-16)32-21-8-4-7-20-19(21)14-26-23(25-2)28-20;1-15-4-3-5-18(12-15)27-24-29-22(30-31-24)16-6-8-19(9-7-16)32-20-10-11-21-17(13-20)14-26-23(25-2)28-21;1-13-4-3-5-14(10-13)26-22-29-21(30-31-22)16-6-7-18(17-12-25-9-8-15(16)17)32-20-11-19(24)27-23(28-20)33-2;1-14-4-2-5-16(12-14)26-23-28-21(29-30-23)15-8-10-17(11-9-15)31-20-7-3-6-19-18(20)13-25-22(24)27-19;1-14-3-2-4-17(11-14)26-23-28-21(29-30-23)15-5-7-18(8-6-15)31-19-9-10-20-16(12-19)13-25-22(24)27-20;1-12-3-2-4-13(9-12)26-22-29-20(30-31-22)15-5-6-17(16-11-25-8-7-14(15)16)32-19-10-18(23)27-21(24)28-19/h2*3-14H,1-2H3,(H,25,26,28)(H2,27,29,30,31);3-12H,1-2H3,(H2,24,27,28)(H2,26,29,30,31);2*2-13H,1H3,(H2,24,25,27)(H2,26,28,29,30);2-11H,1H3,(H4,23,24,27,28)(H2,26,29,30,31).

What are the key properties of 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?

6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine has a molecular weight of 2547.86 g/mol, XLogP of 29.06, 33 rotatable bonds, 19 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxy-2-methylsulfanylpyrimidin-4-amine;6-[5-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine;5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-5-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine is sourced from PubChem (CID 159862833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).