[1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

C29H32F4N6O5 — CID 155514894

About [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

[1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155514894) has the molecular formula C29H32F4N6O5 and a molecular weight of 620.60 g/mol. Its IUPAC name is [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155514894
• Molecular Formula: C29H32F4N6O5
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.24
• IUPAC Name: [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(=O)C2CCN(c3nc4c(N5CCOCC5)nccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31FN6O3.C2HF3O2/c1-36-19-4-5-20(21(28)16-19)24(35)17-7-10-33(11-8-17)27-25(30-18-2-3-18)31-22-6-9-29-26(23(22)32-27)34-12-14-37-15-13-34;3-2(4,5)1(6)7/h4-6,9,16-18H,2-3,7-8,10-15H2,1H3,(H,30,31);(H,6,7)
• InChIKey: CDACUEKWPKTVKY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155514894) is [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)C2CCN(c3nc4c(N5CCOCC5)nccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is CDACUEKWPKTVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3.C2HF3O2/c1-36-19-4-5-20(21(28)16-19)24(35)17-7-10-33(11-8-17)27-25(30-18-2-3-18)31-22-6-9-29-26(23(22)32-27)34-12-14-37-15-13-34;3-2(4,5)1(6)7/h4-6,9,16-18H,2-3,7-8,10-15H2,1H3,(H,30,31);(H,6,7).

What are the key properties of [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

[1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 620.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155514894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).