3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

C16H18BrN6O+ — CID 58812679

IUPAC3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCO[n+]1cccc(CNc2cc(NC3CC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H18BrN6O/c1-24-22-6-2-3-11(10-22)8-18-15-7-14(20-12-4-5-12)21-16-13(17)9-19-23(15)16/h2-3,6-7,9-10,12,18H,4-5,8H2,1H3,(H,20,21)/q+1
InChIKeyUALDBNQQASNSIV-UHFFFAOYSA-N
MW390.27 g/mol
LogP2.02
Rot. Bonds6

About 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 58812679) has the molecular formula C16H18BrN6O+ and a molecular weight of 390.27 g/mol. Its IUPAC name is 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID58812679
Molecular FormulaC16H18BrN6O+
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCO[n+]1cccc(CNc2cc(NC3CC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H18BrN6O/c1-24-22-6-2-3-11(10-22)8-18-15-7-14(20-12-4-5-12)21-16-13(17)9-19-23(15)16/h2-3,6-7,9-10,12,18H,4-5,8H2,1H3,(H,20,21)/q+1
InChIKeyUALDBNQQASNSIV-UHFFFAOYSA-N
XLogP2.02
TPSA67.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 58812679) is 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is CO[n+]1cccc(CNc2cc(NC3CC3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is UALDBNQQASNSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN6O/c1-24-22-6-2-3-11(10-22)8-18-15-7-14(20-12-4-5-12)21-16-13(17)9-19-23(15)16/h2-3,6-7,9-10,12,18H,4-5,8H2,1H3,(H,20,21)/q+1.
What are the key properties of 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 390.27 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 58812679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).