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

C21H26F3N5O5 — CID 155851968

IUPAC2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(CCOc4cncc(C)n4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-14-9-20-10-18(23-14)26-5-3-15-4-6-27-19(8-15)11-24(12-19)16-7-17(25-2)22-13-21-16;3-2(4,5)1(6)7/h7,9-10,13,15H,3-6,8,11-12H2,1-2H3;(H,6,7)
InChIKeyKCAGDVLWZQJTLK-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.67
Rot. Bonds6

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

2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155851968) has the molecular formula C21H26F3N5O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155851968
Molecular FormulaC21H26F3N5O5
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Name2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(CCOc4cncc(C)n4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-14-9-20-10-18(23-14)26-5-3-15-4-6-27-19(8-15)11-24(12-19)16-7-17(25-2)22-13-21-16;3-2(4,5)1(6)7/h7,9-10,13,15H,3-6,8,11-12H2,1-2H3;(H,6,7)
InChIKeyKCAGDVLWZQJTLK-UHFFFAOYSA-N
XLogP2.67
TPSA119.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.67
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
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
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
(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
(8R)-2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane
CID 124913104
(8S)-2-(6-methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane
CID 124913105
(8R)-2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124913139
(8S)-2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124913140

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(CCOc4cncc(C)n4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is KCAGDVLWZQJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C2HF3O2/c1-14-9-20-10-18(23-14)26-5-3-15-4-6-27-19(8-15)11-24(12-19)16-7-17(25-2)22-13-21-16;3-2(4,5)1(6)7/h7,9-10,13,15H,3-6,8,11-12H2,1-2H3;(H,6,7).
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-(6-methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 2.67, 6 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-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).