6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine

C21H23BrN8O4S — CID 155171944

IUPAC6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc2ccnn2c1
InChIInChI=1S/C21H23BrN8O4S/c1-2-3-7-28-35(31,32)29-19-18(15-4-5-17-6-8-27-30(17)13-15)20(26-14-25-19)33-9-10-34-21-23-11-16(22)12-24-21/h4-6,8,11-14,28H,2-3,7,9-10H2,1H3,(H,25,26,29)
InChIKeyKQALPDYXVMPTCZ-UHFFFAOYSA-N
MW563.44 g/mol
LogP2.85
Rot. Bonds12

About 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine

6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine (PubChem CID 155171944) has the molecular formula C21H23BrN8O4S and a molecular weight of 563.44 g/mol. Its IUPAC name is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine
PubChem CID155171944
Molecular FormulaC21H23BrN8O4S
Molecular Weight563.44 g/mol
Exact Mass562.07
IUPAC Name6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc2ccnn2c1
InChIInChI=1S/C21H23BrN8O4S/c1-2-3-7-28-35(31,32)29-19-18(15-4-5-17-6-8-27-30(17)13-15)20(26-14-25-19)33-9-10-34-21-23-11-16(22)12-24-21/h4-6,8,11-14,28H,2-3,7,9-10H2,1H3,(H,25,26,29)
InChIKeyKQALPDYXVMPTCZ-UHFFFAOYSA-N
XLogP2.85
TPSA145.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine?
The IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine (CID 155171944) is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine?
The canonical SMILES for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine is CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc2ccnn2c1.
What is the InChIKey of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine?
The InChIKey is KQALPDYXVMPTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN8O4S/c1-2-3-7-28-35(31,32)29-19-18(15-4-5-17-6-8-27-30(17)13-15)20(26-14-25-19)33-9-10-34-21-23-11-16(22)12-24-21/h4-6,8,11-14,28H,2-3,7,9-10H2,1H3,(H,25,26,29).
What are the key properties of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine?
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine has a molecular weight of 563.44 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine is sourced from PubChem (CID 155171944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).