2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C22H24F6N4O7 — CID 155863822

IUPAC2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CC3(CC(OCc4ccncc4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O3.2C2HF3O2/c1-23-17-8-16(20-13-21-17)22-11-18(12-22)9-15(4-7-25-18)24-10-14-2-5-19-6-3-14;2*3-2(4,5)1(6)7/h2-3,5-6,8,13,15H,4,7,9-12H2,1H3;2*(H,6,7)
InChIKeyYTXZDESKKHUGRN-UHFFFAOYSA-N
MW570.44 g/mol
LogP3.10
Rot. Bonds5

About 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863822) has the molecular formula C22H24F6N4O7 and a molecular weight of 570.44 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863822
Molecular FormulaC22H24F6N4O7
Molecular Weight570.44 g/mol
Exact Mass570.15
IUPAC Name2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CC3(CC(OCc4ccncc4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O3.2C2HF3O2/c1-23-17-8-16(20-13-21-17)22-11-18(12-22)9-15(4-7-25-18)24-10-14-2-5-19-6-3-14;2*3-2(4,5)1(6)7/h2-3,5-6,8,13,15H,4,7,9-12H2,1H3;2*(H,6,7)
InChIKeyYTXZDESKKHUGRN-UHFFFAOYSA-N
XLogP3.10
TPSA144.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

(8S)-2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124799601
8-ethoxy-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155850741
(3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859282
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830608
8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851885
(3,5-dimethylphenyl)-[(8R)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124793361
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155861786
[(8S)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone
CID 124796510
(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124806524
(3-methylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 131692648
2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860853
2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869256

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155863822) is 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CC3(CC(OCc4ccncc4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YTXZDESKKHUGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.2C2HF3O2/c1-23-17-8-16(20-13-21-17)22-11-18(12-22)9-15(4-7-25-18)24-10-14-2-5-19-6-3-14;2*3-2(4,5)1(6)7/h2-3,5-6,8,13,15H,4,7,9-12H2,1H3;2*(H,6,7).
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).