2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

C24H27F5N6O2 — CID 118310226

About 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118310226) has the molecular formula C24H27F5N6O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 118310226
• Molecular Formula: C24H27F5N6O2
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26F2N6.C2HF3O2/c1-14(2)26-21-22(28-19-10-15(3)25-12-20(19)27-21)30-8-6-29(7-9-30)13-16-4-5-17(23)11-18(16)24;3-2(4,5)1(6)7/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,27);(H,6,7)
• InChIKey: LUZJCGZNKIGQCW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (CID 118310226) is 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is Cc1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is LUZJCGZNKIGQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6.C2HF3O2/c1-14(2)26-21-22(28-19-10-15(3)25-12-20(19)27-21)30-8-6-29(7-9-30)13-16-4-5-17(23)11-18(16)24;3-2(4,5)1(6)7/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,27);(H,6,7).

What are the key properties of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 526.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118310226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).