[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 155837079

About [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155837079) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155837079
• Molecular Formula: C20H23F3N6O4
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.17
• IUPAC Name: [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(NCCC2CCOC23CN(C(=O)c2cnccn2)C3)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N6O2.C2HF3O2/c1-13-8-22-17(23-9-13)21-4-2-14-3-7-26-18(14)11-24(12-18)16(25)15-10-19-5-6-20-15;3-2(4,5)1(6)7/h5-6,8-10,14H,2-4,7,11-12H2,1H3,(H,21,22,23);(H,6,7)
• InChIKey: OKCSBFKCZOZFOY-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 130.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155837079) is [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(C(=O)c2cnccn2)C3)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is OKCSBFKCZOZFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c1-13-8-22-17(23-9-13)21-4-2-14-3-7-26-18(14)11-24(12-18)16(25)15-10-19-5-6-20-15;3-2(4,5)1(6)7/h5-6,8-10,14H,2-4,7,11-12H2,1H3,(H,21,22,23);(H,6,7).

What are the key properties of [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).