6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

C105H107N37O5S4 — CID 159330184

About 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 159330184) has the molecular formula C105H107N37O5S4 and a molecular weight of 2095.53 g/mol. Its IUPAC name is 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
• PubChem CID: 159330184
• Molecular Formula: C105H107N37O5S4
• Molecular Weight: 2095.53 g/mol
• Exact Mass: 2093.81
• IUPAC Name: 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
• SMILES: CSc1nc(N)cc(Oc2ccc(-c3nc(NC4CCCCC4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C(C)(C)C)nn4-c4ccc5[nH]ccc5c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C(C)(C)C)nn4-c4ccc5cccnc5c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cc(C(C)(C)C)nn4-c4ccc5[nH]c(=O)ccc5c4)[nH]3)cc2)n1
• InChI: InChI=1S/C29H28N10O2S.C29H28N10OS.C28H28N10OS.C19H23N7OS/c1-29(2,3)21-14-23(39(38-21)18-8-11-20-17(13-18)7-12-24(40)31-20)33-27-35-26(36-37-27)16-5-9-19(10-6-16)41-25-15-22(30)32-28(34-25)42-4;1-29(2,3)22-15-24(39(38-22)19-10-7-17-6-5-13-31-21(17)14-19)33-27-35-26(36-37-27)18-8-11-20(12-9-18)40-25-16-23(30)32-28(34-25)41-4;1-28(2,3)21-14-23(38(37-21)18-7-10-20-17(13-18)11-12-30-20)32-26-34-25(35-36-26)16-5-8-19(9-6-16)39-24-15-22(29)31-27(33-24)40-4;1-28-19-22-15(20)11-16(23-19)27-14-9-7-12(8-10-14)17-24-18(26-25-17)21-13-5-3-2-4-6-13/h5-15H,1-4H3,(H,31,40)(H2,30,32,34)(H2,33,35,36,37);5-16H,1-4H3,(H2,30,32,34)(H2,33,35,36,37);5-15,30H,1-4H3,(H2,29,31,33)(H2,32,34,35,36);7-11,13H,2-6H2,1H3,(H2,20,22,23)(H2,21,24,25,26)
• InChIKey: LEWLJOGILYNPPT-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 573.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.53
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

The IUPAC name of 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (CID 159330184) is 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

What is the SMILES notation for 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

The canonical SMILES for 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(-c3nc(NC4CCCCC4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C(C)(C)C)nn4-c4ccc5[nH]ccc5c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C(C)(C)C)nn4-c4ccc5cccnc5c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cc(C(C)(C)C)nn4-c4ccc5[nH]c(=O)ccc5c4)[nH]3)cc2)n1.

What is the InChIKey of 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

The InChIKey is LEWLJOGILYNPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O2S.C29H28N10OS.C28H28N10OS.C19H23N7OS/c1-29(2,3)21-14-23(39(38-21)18-8-11-20-17(13-18)7-12-24(40)31-20)33-27-35-26(36-37-27)16-5-9-19(10-6-16)41-25-15-22(30)32-28(34-25)42-4;1-29(2,3)22-15-24(39(38-22)19-10-7-17-6-5-13-31-21(17)14-19)33-27-35-26(36-37-27)18-8-11-20(12-9-18)40-25-16-23(30)32-28(34-25)41-4;1-28(2,3)21-14-23(38(37-21)18-7-10-20-17(13-18)11-12-30-20)32-26-34-25(35-36-26)16-5-8-19(9-6-16)39-24-15-22(29)31-27(33-24)40-4;1-28-19-22-15(20)11-16(23-19)27-14-9-7-12(8-10-14)17-24-18(26-25-17)21-13-5-3-2-4-6-13/h5-15H,1-4H3,(H,31,40)(H2,30,32,34)(H2,33,35,36,37);5-16H,1-4H3,(H2,30,32,34)(H2,33,35,36,37);5-15,30H,1-4H3,(H2,29,31,33)(H2,32,34,35,36);7-11,13H,2-6H2,1H3,(H2,20,22,23)(H2,21,24,25,26).

What are the key properties of 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 2095.53 g/mol, XLogP of 21.73, 27 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-4H-1,2,4-triazol-3-yl]amino]-3-tert-butylpyrazol-1-yl]-1H-quinolin-2-one;6-[4-[3-[[3-tert-butyl-1-(1H-indol-5-yl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(3-tert-butyl-1-quinolin-7-ylpyrazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 159330184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).