2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155826189

About 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826189) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155826189
• Molecular Formula: C19H27F3N4O5
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.19
• IUPAC Name: 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CCOCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N4O3.C2HF3O2/c1-2-23-12-15(22)21-10-7-17(13-21)6-3-5-14(24-17)11-20-16-18-8-4-9-19-16;3-2(4,5)1(6)7/h4,8-9,14H,2-3,5-7,10-13H2,1H3,(H,18,19,20);(H,6,7)/t14-,17-;/m1./s1
• InChIKey: ZJFPSVSXHTZURB-SATBOSKTSA-N
• XLogP: 2.10
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155826189) is 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZJFPSVSXHTZURB-SATBOSKTSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-2-23-12-15(22)21-10-7-17(13-21)6-3-5-14(24-17)11-20-16-18-8-4-9-19-16;3-2(4,5)1(6)7/h4,8-9,14H,2-3,5-7,10-13H2,1H3,(H,18,19,20);(H,6,7)/t14-,17-;/m1./s1.

What are the key properties of 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).