3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C17H14Br2N5OS+ — CID 58812700

IUPAC3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3sccc3Br)nc3c(Br)cnn23)c1
InChIInChI=1S/C17H14Br2N5OS/c1-25-23-5-2-3-11(10-23)8-20-15-7-14(16-12(18)4-6-26-16)22-17-13(19)9-21-24(15)17/h2-7,9-10,20H,8H2,1H3/q+1
InChIKeyYXPYYYQCNNBIAP-UHFFFAOYSA-N
MW496.21 g/mol
LogP3.94
Rot. Bonds5

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

3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58812700) has the molecular formula C17H14Br2N5OS+ and a molecular weight of 496.21 g/mol. Its IUPAC name is 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58812700
Molecular FormulaC17H14Br2N5OS+
Molecular Weight496.21 g/mol
Exact Mass493.93
IUPAC Name3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3sccc3Br)nc3c(Br)cnn23)c1
InChIInChI=1S/C17H14Br2N5OS/c1-25-23-5-2-3-11(10-23)8-20-15-7-14(16-12(18)4-6-26-16)22-17-13(19)9-21-24(15)17/h2-7,9-10,20H,8H2,1H3/q+1
InChIKeyYXPYYYQCNNBIAP-UHFFFAOYSA-N
XLogP3.94
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 58812700) is 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CO[n+]1cccc(CNc2cc(-c3sccc3Br)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YXPYYYQCNNBIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N5OS/c1-25-23-5-2-3-11(10-23)8-20-15-7-14(16-12(18)4-6-26-16)22-17-13(19)9-21-24(15)17/h2-7,9-10,20H,8H2,1H3/q+1.
What are the key properties of 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 496.21 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58812700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).