N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N6O6 — CID 155839920

About N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839920) has the molecular formula C21H24F6N6O6 and a molecular weight of 570.45 g/mol. Its IUPAC name is N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839920
• Molecular Formula: C21H24F6N6O6
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.17
• IUPAC Name: N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc(N2CC3(CCC(CNc4ncccn4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N6O2.2C2HF3O2/c1-24-15-7-14(21-12-22-15)23-10-17(11-23)4-3-13(9-25-17)8-20-16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h2,5-7,12-13H,3-4,8-11H2,1H3,(H,18,19,20);2*(H,6,7)
• InChIKey: CGUJZUGVICXCOP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 159.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155839920) is N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CC3(CCC(CNc4ncccn4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CGUJZUGVICXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.2C2HF3O2/c1-24-15-7-14(21-12-22-15)23-10-17(11-23)4-3-13(9-25-17)8-20-16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h2,5-7,12-13H,3-4,8-11H2,1H3,(H,18,19,20);2*(H,6,7).

What are the key properties of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).