2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol

C20H18BrFN8O — CID 168896395

IUPAC2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol
SMILESNc1nn(C2CCN(c3ncc(Br)cn3)CC2)c2cc(-c3cccc(F)c3O)nnc12
InChIInChI=1S/C20H18BrFN8O/c21-11-9-24-20(25-10-11)29-6-4-12(5-7-29)30-16-8-15(26-27-17(16)19(23)28-30)13-2-1-3-14(22)18(13)31/h1-3,8-10,12,31H,4-7H2,(H2,23,28)
InChIKeyDFPBOSSPLKZIHP-UHFFFAOYSA-N
MW485.32 g/mol
LogP3.31
Rot. Bonds3

About 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol

2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol (PubChem CID 168896395) has the molecular formula C20H18BrFN8O and a molecular weight of 485.32 g/mol. Its IUPAC name is 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol
PubChem CID168896395
Molecular FormulaC20H18BrFN8O
Molecular Weight485.32 g/mol
Exact Mass484.08
IUPAC Name2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol
SMILESNc1nn(C2CCN(c3ncc(Br)cn3)CC2)c2cc(-c3cccc(F)c3O)nnc12
InChIInChI=1S/C20H18BrFN8O/c21-11-9-24-20(25-10-11)29-6-4-12(5-7-29)30-16-8-15(26-27-17(16)19(23)28-30)13-2-1-3-14(22)18(13)31/h1-3,8-10,12,31H,4-7H2,(H2,23,28)
InChIKeyDFPBOSSPLKZIHP-UHFFFAOYSA-N
XLogP3.31
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol?
The IUPAC name of 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol (CID 168896395) is 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol.
What is the SMILES notation for 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol?
The canonical SMILES for 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol is Nc1nn(C2CCN(c3ncc(Br)cn3)CC2)c2cc(-c3cccc(F)c3O)nnc12.
What is the InChIKey of 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol?
The InChIKey is DFPBOSSPLKZIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN8O/c21-11-9-24-20(25-10-11)29-6-4-12(5-7-29)30-16-8-15(26-27-17(16)19(23)28-30)13-2-1-3-14(22)18(13)31/h1-3,8-10,12,31H,4-7H2,(H2,23,28).
What are the key properties of 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol?
2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol has a molecular weight of 485.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol is sourced from PubChem (CID 168896395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).