2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine

C23H24F4N8O — CID 118446598

About 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine

2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 118446598) has the molecular formula C23H24F4N8O and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 118446598
• Molecular Formula: C23H24F4N8O
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C23H24F4N8O/c1-13-9-15-16(28-13)3-4-17(21(15)24)36-22-30-18(29-19-10-14(2)32-33-19)11-20(31-22)35-7-5-34(6-8-35)12-23(25,26)27/h3-4,9-11,28H,5-8,12H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: LGZXCYNFRJHRBY-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 97.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (CID 118446598) is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1.

What is the InChIKey of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The InChIKey is LGZXCYNFRJHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N8O/c1-13-9-15-16(28-13)3-4-17(21(15)24)36-22-30-18(29-19-10-14(2)32-33-19)11-20(31-22)35-7-5-34(6-8-35)12-23(25,26)27/h3-4,9-11,28H,5-8,12H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 504.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 118446598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).