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

C19H28F3N5O5 — CID 155848999

IUPACN-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCCC1CCOC12CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)14-8-15(20-12-19-14)22-10-17(11-22)13(5-7-25-17)4-6-18-16(23)9-24-3;3-2(4,5)1(6)7/h8,12-13H,4-7,9-11H2,1-3H3,(H,18,23);(H,6,7)
InChIKeyBIUMWBXSDNPDRX-UHFFFAOYSA-N
MW463.46 g/mol
LogP0.92
Rot. Bonds7

About 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

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 (PubChem CID 155848999) has the molecular formula C19H28F3N5O5 and a molecular weight of 463.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155848999
Molecular FormulaC19H28F3N5O5
Molecular Weight463.46 g/mol
Exact Mass463.20
IUPAC NameN-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCCC1CCOC12CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)14-8-15(20-12-19-14)22-10-17(11-22)13(5-7-25-17)4-6-18-16(23)9-24-3;3-2(4,5)1(6)7/h8,12-13H,4-7,9-11H2,1-3H3,(H,18,23);(H,6,7)
InChIKeyBIUMWBXSDNPDRX-UHFFFAOYSA-N
XLogP0.92
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826221
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-Methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155829063
[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830606
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
N-[[(3R,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155831392
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155834164
[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834960
1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 155836767
1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid
CID 155837130

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)NCCC1CCOC12CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BIUMWBXSDNPDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)14-8-15(20-12-19-14)22-10-17(11-22)13(5-7-25-17)4-6-18-16(23)9-24-3;3-2(4,5)1(6)7/h8,12-13H,4-7,9-11H2,1-3H3,(H,18,23);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 463.46 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155848999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).