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

C19H22F3N5O5 — CID 155865541

IUPAC2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(Oc4cncc(C)n4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O3.C2HF3O2/c1-12-7-18-8-16(21-12)25-13-3-4-24-17(6-13)9-22(10-17)14-5-15(23-2)20-11-19-14;3-2(4,5)1(6)7/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3;(H,6,7)
InChIKeyNRGPZACIRCEQFF-UHFFFAOYSA-N
MW457.41 g/mol
LogP2.03
Rot. Bonds4

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

2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155865541) has the molecular formula C19H22F3N5O5 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155865541
Molecular FormulaC19H22F3N5O5
Molecular Weight457.41 g/mol
Exact Mass457.16
IUPAC Name2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(Oc4cncc(C)n4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O3.C2HF3O2/c1-12-7-18-8-16(21-12)25-13-3-4-24-17(6-13)9-22(10-17)14-5-15(23-2)20-11-19-14;3-2(4,5)1(6)7/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3;(H,6,7)
InChIKeyNRGPZACIRCEQFF-UHFFFAOYSA-N
XLogP2.03
TPSA119.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-[2-(6-Methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155837275
8-Pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155845002
2-(6-Methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155851968
2-(6-Methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155863747
2-(6-Methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155863762
(8R)-2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124793927
(8S)-2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124793928
(8R)-2-(6-methoxypyrimidin-4-yl)-8-(2-pyrazin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124799362
(8S)-2-(6-methoxypyrimidin-4-yl)-8-(2-pyrazin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124799364
N,N-dimethyl-6-[(8S)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine
CID 124816204
N,N-dimethyl-6-[(8R)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine
CID 124816205
(8R)-2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane
CID 124913104

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155865541) is 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(Oc4cncc(C)n4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is NRGPZACIRCEQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3.C2HF3O2/c1-12-7-18-8-16(21-12)25-13-3-4-24-17(6-13)9-22(10-17)14-5-15(23-2)20-11-19-14;3-2(4,5)1(6)7/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3;(H,6,7).
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).