3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C20H26N6O — CID 176735359

IUPAC3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3C)nc12
InChIInChI=1S/C20H26N6O/c1-3-17-13-22-26-18(21-12-16-8-6-9-24(27)14-16)11-19(23-20(17)26)25-10-5-4-7-15(25)2/h6,8-9,11,13-15,21H,3-5,7,10,12H2,1-2H3/t15-/m0/s1
InChIKeySJXYDBAESICVJQ-HNNXBMFYSA-N
MW366.47 g/mol
LogP2.92
Rot. Bonds5

About 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 176735359) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID176735359
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3C)nc12
InChIInChI=1S/C20H26N6O/c1-3-17-13-22-26-18(21-12-16-8-6-9-24(27)14-16)11-19(23-20(17)26)25-10-5-4-7-15(25)2/h6,8-9,11,13-15,21H,3-5,7,10,12H2,1-2H3/t15-/m0/s1
InChIKeySJXYDBAESICVJQ-HNNXBMFYSA-N
XLogP2.92
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 144762830
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl N-methylcarbamate
CID 175873921
2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride
CID 164925844
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067231
ethanol;3-ethyl-N-[(6-methyl-3-pyridinyl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 171081168
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
[(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane
CID 159027695
3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067166
[(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate
CID 71148293
3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067039

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 176735359) is 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3C)nc12.
What is the InChIKey of 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SJXYDBAESICVJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-3-17-13-22-26-18(21-12-16-8-6-9-24(27)14-16)11-19(23-20(17)26)25-10-5-4-7-15(25)2/h6,8-9,11,13-15,21H,3-5,7,10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 366.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 176735359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).