1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea

C25H31F3N8O2 — CID 166983008

About 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea

1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 166983008) has the molecular formula C25H31F3N8O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 166983008
• Molecular Formula: C25H31F3N8O2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.25
• IUPAC Name: 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)NCC(F)(F)F
• InChI: InChI=1S/C25H31F3N8O2/c1-15-8-17(9-16(2)20(15)11-31-24(37)32-14-25(26,27)28)21-12-30-22(29)23(34-21)38-19-10-33-36(13-19)18-4-6-35(3)7-5-18/h8-10,12-13,18H,4-7,11,14H2,1-3H3,(H2,29,30)(H2,31,32,37)
• InChIKey: TVUJQGQSMQJEBE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea (CID 166983008) is 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)NCC(F)(F)F.

What is the InChIKey of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is TVUJQGQSMQJEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O2/c1-15-8-17(9-16(2)20(15)11-31-24(37)32-14-25(26,27)28)21-12-30-22(29)23(34-21)38-19-10-33-36(13-19)18-4-6-35(3)7-5-18/h8-10,12-13,18H,4-7,11,14H2,1-3H3,(H2,29,30)(H2,31,32,37).

What are the key properties of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea?

1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 532.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 166983008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).