2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C21H30F3N5O5 — CID 155844508

IUPAC2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O3.C2HF3O2/c1-22(2)16-9-17(21-14-20-16)24-12-19(13-24)10-15(5-8-27-19)26-11-18(25)23-6-3-4-7-23;3-2(4,5)1(6)7/h9,14-15H,3-8,10-13H2,1-2H3;(H,6,7)
InChIKeyHZKXADFVTWONLG-UHFFFAOYSA-N
MW489.50 g/mol
LogP1.55
Rot. Bonds5

About 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844508) has the molecular formula C21H30F3N5O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155844508
Molecular FormulaC21H30F3N5O5
Molecular Weight489.50 g/mol
Exact Mass489.22
IUPAC Name2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O3.C2HF3O2/c1-22(2)16-9-17(21-14-20-16)24-12-19(13-24)10-15(5-8-27-19)26-11-18(25)23-6-3-4-7-23;3-2(4,5)1(6)7/h9,14-15H,3-8,10-13H2,1-2H3;(H,6,7)
InChIKeyHZKXADFVTWONLG-UHFFFAOYSA-N
XLogP1.55
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826162
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155827466
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
2-cyclopropyl-N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155831162
2-Propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155836564
2-[[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155846641
1-[2-[2-[6-(Dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155847999
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155848999
N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155851930
N,N-dimethyl-6-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155852782
6-(8-ethoxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 155855900
2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155861100

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155844508) is 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is CN(C)c1cc(N2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HZKXADFVTWONLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.C2HF3O2/c1-22(2)16-9-17(21-14-20-16)24-12-19(13-24)10-15(5-8-27-19)26-11-18(25)23-6-3-4-7-23;3-2(4,5)1(6)7/h9,14-15H,3-8,10-13H2,1-2H3;(H,6,7).
What are the key properties of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 489.50 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).