2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

C22H31N7O3 — CID 23569277

IUPAC2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCOc1ccc(CNc2nc(N3CCCCC3CCO)nc3c(CC)cnn23)c[n+]1[O-]
InChIInChI=1S/C22H31N7O3/c1-3-17-14-24-29-20(17)25-22(27-11-6-5-7-18(27)10-12-30)26-21(29)23-13-16-8-9-19(32-4-2)28(31)15-16/h8-9,14-15,18,30H,3-7,10-13H2,1-2H3,(H,23,25,26)
InChIKeySQPAWGBPQZAOKJ-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.07
Rot. Bonds9

About 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (PubChem CID 23569277) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
PubChem CID23569277
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCOc1ccc(CNc2nc(N3CCCCC3CCO)nc3c(CC)cnn23)c[n+]1[O-]
InChIInChI=1S/C22H31N7O3/c1-3-17-14-24-29-20(17)25-22(27-11-6-5-7-18(27)10-12-30)26-21(29)23-13-16-8-9-19(32-4-2)28(31)15-16/h8-9,14-15,18,30H,3-7,10-13H2,1-2H3,(H,23,25,26)
InChIKeySQPAWGBPQZAOKJ-UHFFFAOYSA-N
XLogP2.07
TPSA114.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1-ethyl-4-[[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one
CID 23569269
1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one
CID 143097918
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
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
tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
CID 171070416
2-[(2S)-1-[3-ethyl-7-[[6-[2-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methoxy]ethoxy]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070516
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
(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid
CID 175886700
methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 175886675
4-[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-methylamino]but-2-enoic acid
CID 175874006
N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 135369738
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (CID 23569277) is 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is CCOc1ccc(CNc2nc(N3CCCCC3CCO)nc3c(CC)cnn23)c[n+]1[O-].
What is the InChIKey of 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The InChIKey is SQPAWGBPQZAOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-3-17-14-24-29-20(17)25-22(27-11-6-5-7-18(27)10-12-30)26-21(29)23-13-16-8-9-19(32-4-2)28(31)15-16/h8-9,14-15,18,30H,3-7,10-13H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 441.54 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(6-ethoxy-1-oxidopyridin-1-ium-3-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 23569277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).