2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C18H25F3N4O5 — CID 155850915

IUPAC2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-22-11-14(21)20-9-6-16(12-20)5-2-4-13(23-16)10-19-15-17-7-3-8-18-15;3-2(4,5)1(6)7/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,17,18,19);(H,6,7)/t13-,16-;/m1./s1
InChIKeyYGYRZQBGMDRQOC-OALZAMAHSA-N
MW434.42 g/mol
LogP1.71
Rot. Bonds5

About 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155850915) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155850915
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC Name2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-22-11-14(21)20-9-6-16(12-20)5-2-4-13(23-16)10-19-15-17-7-3-8-18-15;3-2(4,5)1(6)7/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,17,18,19);(H,6,7)/t13-,16-;/m1./s1
InChIKeyYGYRZQBGMDRQOC-OALZAMAHSA-N
XLogP1.71
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022241
(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023556
N-[[(5R,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 97475510
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 97475851
N-[[(5S,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methoxyacetamide
CID 124790191
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155850915) is 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YGYRZQBGMDRQOC-OALZAMAHSA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-22-11-14(21)20-9-6-16(12-20)5-2-4-13(23-16)10-19-15-17-7-3-8-18-15;3-2(4,5)1(6)7/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,17,18,19);(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).