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

C22H31N6O2+ — CID 144762830

IUPAC3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cnn2c(NCc3ccc[n+](O)c3)cc(N3CCCC[C@H]3CCOC)nc12
InChIInChI=1S/C22H31N6O2/c1-3-18-15-24-28-20(23-14-17-7-6-10-26(29)16-17)13-21(25-22(18)28)27-11-5-4-8-19(27)9-12-30-2/h6-7,10,13,15-16,19,23,29H,3-5,8-9,11-12,14H2,1-2H3/q+1/t19-/m0/s1
InChIKeyMVBMNMSTQXTHMD-IBGZPJMESA-N
MW411.53 g/mol
LogP2.82
Rot. Bonds8

About 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

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 (PubChem CID 144762830) has the molecular formula C22H31N6O2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID144762830
Molecular FormulaC22H31N6O2+
Molecular Weight411.53 g/mol
Exact Mass411.25
IUPAC Name3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cnn2c(NCc3ccc[n+](O)c3)cc(N3CCCC[C@H]3CCOC)nc12
InChIInChI=1S/C22H31N6O2/c1-3-18-15-24-28-20(23-14-17-7-6-10-26(29)16-17)13-21(25-22(18)28)27-11-5-4-8-19(27)9-12-30-2/h6-7,10,13,15-16,19,23,29H,3-5,8-9,11-12,14H2,1-2H3/q+1/t19-/m0/s1
InChIKeyMVBMNMSTQXTHMD-IBGZPJMESA-N
XLogP2.82
TPSA78.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067231
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
(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
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
3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol
CID 145499943
CID 71148289
CID 71148289
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cnn2c(NCc3ccc[n+](O)c3)cc(N3CCCC[C@H]3CCOC)nc12.
What is the InChIKey of 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?
The InChIKey is MVBMNMSTQXTHMD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N6O2/c1-3-18-15-24-28-20(23-14-17-7-6-10-26(29)16-17)13-21(25-22(18)28)27-11-5-4-8-19(27)9-12-30-2/h6-7,10,13,15-16,19,23,29H,3-5,8-9,11-12,14H2,1-2H3/q+1/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144762830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).