[3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate

C28H28F6N6O4 — CID 156514145

About [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate

[3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 156514145) has the molecular formula C28H28F6N6O4 and a molecular weight of 626.56 g/mol. Its IUPAC name is [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 156514145
• Molecular Formula: C28H28F6N6O4
• Molecular Weight: 626.56 g/mol
• Exact Mass: 626.21
• IUPAC Name: [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CCOc1ccccc1N1CCN(c2nc(-c3cc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)ccc3C)cnc2N)CC1
• InChI: InChI=1S/C28H28F6N6O4/c1-3-43-21-7-5-4-6-20(21)39-10-12-40(13-11-39)23-22(35)37-15-19(38-23)18-14-17(9-8-16(18)2)26(24(36)41,28(32,33)34)44-25(42)27(29,30)31/h4-9,14-15H,3,10-13H2,1-2H3,(H2,35,37)(H2,36,41)
• InChIKey: GZGRDOWNILLWOG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 156514145) is [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is CCOc1ccccc1N1CCN(c2nc(-c3cc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)ccc3C)cnc2N)CC1.

What is the InChIKey of [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is GZGRDOWNILLWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N6O4/c1-3-43-21-7-5-4-6-20(21)39-10-12-40(13-11-39)23-22(35)37-15-19(38-23)18-14-17(9-8-16(18)2)26(24(36)41,28(32,33)34)44-25(42)27(29,30)31/h4-9,14-15H,3,10-13H2,1-2H3,(H2,35,37)(H2,36,41).

What are the key properties of [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate?

[3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 626.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[3-[5-amino-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156514145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).