5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C19H21BrN5O+ — CID 90047975

IUPAC5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1cccc(CNc2cc(C3CC4CCC3C4)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H21BrN5O/c20-16-10-22-25-18(21-9-13-2-1-5-24(26)11-13)8-17(23-19(16)25)15-7-12-3-4-14(15)6-12/h1-2,5,8,10-12,14-15,21,26H,3-4,6-7,9H2/q+1
InChIKeyXKHLUFZBNQGSAI-UHFFFAOYSA-N
MW415.32 g/mol
LogP3.53
Rot. Bonds4

About 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90047975) has the molecular formula C19H21BrN5O+ and a molecular weight of 415.32 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID90047975
Molecular FormulaC19H21BrN5O+
Molecular Weight415.32 g/mol
Exact Mass414.09
IUPAC Name5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1cccc(CNc2cc(C3CC4CCC3C4)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H21BrN5O/c20-16-10-22-25-18(21-9-13-2-1-5-24(26)11-13)8-17(23-19(16)25)15-7-12-3-4-14(15)6-12/h1-2,5,8,10-12,14-15,21,26H,3-4,6-7,9H2/q+1
InChIKeyXKHLUFZBNQGSAI-UHFFFAOYSA-N
XLogP3.53
TPSA66.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 90047975) is 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is O[n+]1cccc(CNc2cc(C3CC4CCC3C4)nc3c(Br)cnn23)c1.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XKHLUFZBNQGSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN5O/c20-16-10-22-25-18(21-9-13-2-1-5-24(26)11-13)8-17(23-19(16)25)15-7-12-3-4-14(15)6-12/h1-2,5,8,10-12,14-15,21,26H,3-4,6-7,9H2/q+1.
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 415.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90047975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).