3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane

C20H30BrN6O+ — CID 143090328

IUPAC3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
SMILESCC.CC.O[n+]1cccc(CNc2cc(NC3CCC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H18BrN6O.2C2H6/c17-13-9-19-23-15(18-8-11-3-2-6-22(24)10-11)7-14(21-16(13)23)20-12-4-1-5-12;2*1-2/h2-3,6-7,9-10,12,18,24H,1,4-5,8H2,(H,20,21);2*1-2H3/q+1;;
InChIKeyYSNLWZAXMSCQKX-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.65
Rot. Bonds5

About 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane

3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane (PubChem CID 143090328) has the molecular formula C20H30BrN6O+ and a molecular weight of 450.41 g/mol. Its IUPAC name is 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane.

Molecular Properties

Compound Name3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
PubChem CID143090328
Molecular FormulaC20H30BrN6O+
Molecular Weight450.41 g/mol
Exact Mass449.17
IUPAC Name3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
SMILESCC.CC.O[n+]1cccc(CNc2cc(NC3CCC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H18BrN6O.2C2H6/c17-13-9-19-23-15(18-8-11-3-2-6-22(24)10-11)7-14(21-16(13)23)20-12-4-1-5-12;2*1-2/h2-3,6-7,9-10,12,18,24H,1,4-5,8H2,(H,20,21);2*1-2H3/q+1;;
InChIKeyYSNLWZAXMSCQKX-UHFFFAOYSA-N
XLogP4.65
TPSA78.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 58812679
3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol
CID 145499943
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
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 163513531
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067039
(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol
CID 58812673
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067231
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane?
The IUPAC name of 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane (CID 143090328) is 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane.
What is the SMILES notation for 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane?
The canonical SMILES for 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane is CC.CC.O[n+]1cccc(CNc2cc(NC3CCC3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane?
The InChIKey is YSNLWZAXMSCQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN6O.2C2H6/c17-13-9-19-23-15(18-8-11-3-2-6-22(24)10-11)7-14(21-16(13)23)20-12-4-1-5-12;2*1-2/h2-3,6-7,9-10,12,18,24H,1,4-5,8H2,(H,20,21);2*1-2H3/q+1;;.
What are the key properties of 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane?
3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane has a molecular weight of 450.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane is sourced from PubChem (CID 143090328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).