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;methane

C58H60N20O3S2 — CID 158872276

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;methane

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;methane (PubChem CID 158872276) has the molecular formula C58H60N20O3S2 and a molecular weight of 1149.39 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;methane.

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;methane
• PubChem CID: 158872276
• Molecular Formula: C58H60N20O3S2
• Molecular Weight: 1149.39 g/mol
• Exact Mass: 1148.46
• 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;methane
• SMILES: C.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C(C)(C)C)nn4-c4ccc5[nH]ccc5c4)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.C28H28N10OS.CH4/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;1-28(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;/h5-15H,1-4H3,(H,31,40)(H2,30,32,34)(H2,33,35,36,37);5-15,30H,1-4H3,(H2,29,31,33)(H2,32,34,35,36);1H4
• InChIKey: JBZLKQGUXNKEDC-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 313.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.39
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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;methane?

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;methane (CID 158872276) 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;methane.

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;methane?

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;methane is C.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C(C)(C)C)nn4-c4ccc5[nH]ccc5c4)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;methane?

The InChIKey is JBZLKQGUXNKEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O2S.C28H28N10OS.CH4/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;1-28(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;/h5-15H,1-4H3,(H,31,40)(H2,30,32,34)(H2,33,35,36,37);5-15,30H,1-4H3,(H2,29,31,33)(H2,32,34,35,36);1H4.

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;methane?

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;methane has a molecular weight of 1149.39 g/mol, XLogP of 12.13, 14 rotatable bonds, 8 hydrogen bond donors, and 21 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;methane is sourced from PubChem (CID 158872276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).