2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine

C28H44N8O+2 — CID 68813063

IUPAC2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine
SMILESCC(C)[N+](C)(CCOc1nn2ccccc2c1N)C(C)C.C[N+]1(c2nn3ccccc3c2N)CCCC1
InChIInChI=1S/C16H27N4O.C12H17N4/c1-12(2)20(5,13(3)4)10-11-21-16-15(17)14-8-6-7-9-19(14)18-16;1-16(8-4-5-9-16)12-11(13)10-6-2-3-7-15(10)14-12/h6-9,12-13H,10-11,17H2,1-5H3;2-3,6-7H,4-5,8-9,13H2,1H3/q2*+1
InChIKeyREXOAJSUIITBRN-UHFFFAOYSA-N
MW508.72 g/mol
LogP4.21
Rot. Bonds7

About 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine

2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine (PubChem CID 68813063) has the molecular formula C28H44N8O+2 and a molecular weight of 508.72 g/mol. Its IUPAC name is 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine.

Molecular Properties

Compound Name2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine
PubChem CID68813063
Molecular FormulaC28H44N8O+2
Molecular Weight508.72 g/mol
Exact Mass508.36
IUPAC Name2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine
SMILESCC(C)[N+](C)(CCOc1nn2ccccc2c1N)C(C)C.C[N+]1(c2nn3ccccc3c2N)CCCC1
InChIInChI=1S/C16H27N4O.C12H17N4/c1-12(2)20(5,13(3)4)10-11-21-16-15(17)14-8-6-7-9-19(14)18-16;1-16(8-4-5-9-16)12-11(13)10-6-2-3-7-15(10)14-12/h6-9,12-13H,10-11,17H2,1-5H3;2-3,6-7H,4-5,8-9,13H2,1H3/q2*+1
InChIKeyREXOAJSUIITBRN-UHFFFAOYSA-N
XLogP4.21
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.72
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine?
The IUPAC name of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine (CID 68813063) is 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine.
What is the SMILES notation for 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine?
The canonical SMILES for 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine is CC(C)[N+](C)(CCOc1nn2ccccc2c1N)C(C)C.C[N+]1(c2nn3ccccc3c2N)CCCC1.
What is the InChIKey of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine?
The InChIKey is REXOAJSUIITBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N4O.C12H17N4/c1-12(2)20(5,13(3)4)10-11-21-16-15(17)14-8-6-7-9-19(14)18-16;1-16(8-4-5-9-16)12-11(13)10-6-2-3-7-15(10)14-12/h6-9,12-13H,10-11,17H2,1-5H3;2-3,6-7H,4-5,8-9,13H2,1H3/q2*+1.
What are the key properties of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine?
2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine has a molecular weight of 508.72 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethyl-methyl-di(propan-2-yl)azanium;2-(1-methylpyrrolidin-1-ium-1-yl)pyrazolo[1,5-a]pyridin-3-amine is sourced from PubChem (CID 68813063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).