5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine

C18H18N5O2+ — CID 70879054

IUPAC5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3ccco3)nc3c(C)cnn23)c1
InChIInChI=1S/C18H18N5O2/c1-13-10-20-23-17(19-11-14-5-3-7-22(12-14)24-2)9-15(21-18(13)23)16-6-4-8-25-16/h3-10,12,19H,11H2,1-2H3/q+1
InChIKeyVNHDIJYAOJJARQ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.26
Rot. Bonds5

About 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine

5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70879054) has the molecular formula C18H18N5O2+ and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70879054
Molecular FormulaC18H18N5O2+
Molecular Weight336.38 g/mol
Exact Mass336.15
IUPAC Name5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3ccco3)nc3c(C)cnn23)c1
InChIInChI=1S/C18H18N5O2/c1-13-10-20-23-17(19-11-14-5-3-7-22(12-14)24-2)9-15(21-18(13)23)16-6-4-8-25-16/h3-10,12,19H,11H2,1-2H3/q+1
InChIKeyVNHDIJYAOJJARQ-UHFFFAOYSA-N
XLogP2.26
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 70879054) is 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine is CO[n+]1cccc(CNc2cc(-c3ccco3)nc3c(C)cnn23)c1.
What is the InChIKey of 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VNHDIJYAOJJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N5O2/c1-13-10-20-23-17(19-11-14-5-3-7-22(12-14)24-2)9-15(21-18(13)23)16-6-4-8-25-16/h3-10,12,19H,11H2,1-2H3/q+1.
What are the key properties of 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine?
5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 336.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70879054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).