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

C23H22F6N6O4 — CID 156514200

About [3-amino-2-[3-[5-amino-6-(4-cyclopropyl-3-oxopiperazin-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-cyclopropyl-3-oxopiperazin-1-yl)pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 156514200) has the molecular formula C23H22F6N6O4 and a molecular weight of 560.46 g/mol. Its IUPAC name is [3-amino-2-[3-[5-amino-6-(4-cyclopropyl-3-oxopiperazin-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-cyclopropyl-3-oxopiperazin-1-yl)pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 156514200
• Molecular Formula: C23H22F6N6O4
• Molecular Weight: 560.46 g/mol
• Exact Mass: 560.16
• IUPAC Name: [3-amino-2-[3-[5-amino-6-(4-cyclopropyl-3-oxopiperazin-1-yl)pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(C3CC3)C(=O)C2)n1
• InChI: InChI=1S/C23H22F6N6O4/c1-11-2-3-12(21(19(31)37,23(27,28)29)39-20(38)22(24,25)26)8-14(11)15-9-32-17(30)18(33-15)34-6-7-35(13-4-5-13)16(36)10-34/h2-3,8-9,13H,4-7,10H2,1H3,(H2,30,32)(H2,31,37)
• InChIKey: KEDQWIIYPYJRNG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 144.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-[5-amino-6-(4-cyclopropyl-3-oxopiperazin-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-cyclopropyl-3-oxopiperazin-1-yl)pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 156514200) is [3-amino-2-[3-[5-amino-6-(4-cyclopropyl-3-oxopiperazin-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-cyclopropyl-3-oxopiperazin-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-cyclopropyl-3-oxopiperazin-1-yl)pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(C(OC(=O)C(F)(F)F)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(C3CC3)C(=O)C2)n1.

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

The InChIKey is KEDQWIIYPYJRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O4/c1-11-2-3-12(21(19(31)37,23(27,28)29)39-20(38)22(24,25)26)8-14(11)15-9-32-17(30)18(33-15)34-6-7-35(13-4-5-13)16(36)10-34/h2-3,8-9,13H,4-7,10H2,1H3,(H2,30,32)(H2,31,37).

What are the key properties of [3-amino-2-[3-[5-amino-6-(4-cyclopropyl-3-oxopiperazin-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-cyclopropyl-3-oxopiperazin-1-yl)pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 560.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[3-[5-amino-6-(4-cyclopropyl-3-oxopiperazin-1-yl)pyrazin-2-yl]-4-methylphenyl]-1,1,1-trifluoro-3-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156514200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).