2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H26F3N5O4S — CID 155868490

IUPAC2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2S.C2HF3O2/c1-19(2)13-5-14(18-11-17-13)21-9-16(10-21)6-12(8-24-16)23-7-15(22)20(3)4;3-2(4,5)1(6)7/h5,11-12H,6-10H2,1-4H3;(H,6,7)
InChIKeyCDTABZICADCGQM-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.35
Rot. Bonds5

About 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155868490) has the molecular formula C18H26F3N5O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155868490
Molecular FormulaC18H26F3N5O4S
Molecular Weight465.50 g/mol
Exact Mass465.17
IUPAC Name2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2S.C2HF3O2/c1-19(2)13-5-14(18-11-17-13)21-9-16(10-21)6-12(8-24-16)23-7-15(22)20(3)4;3-2(4,5)1(6)7/h5,11-12H,6-10H2,1-4H3;(H,6,7)
InChIKeyCDTABZICADCGQM-UHFFFAOYSA-N
XLogP1.35
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155868490) is 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1CSC2(C1)CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDTABZICADCGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S.C2HF3O2/c1-19(2)13-5-14(18-11-17-13)21-9-16(10-21)6-12(8-24-16)23-7-15(22)20(3)4;3-2(4,5)1(6)7/h5,11-12H,6-10H2,1-4H3;(H,6,7).
What are the key properties of 2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.50 g/mol, XLogP of 1.35, 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-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).