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

C21H21BrN8O — CID 168896427

IUPAC2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol
SMILESCNc1nn(C2CCN(c3ncc(Br)cn3)CC2)c2cc(-c3ccccc3O)nnc12
InChIInChI=1S/C21H21BrN8O/c1-23-20-19-17(10-16(26-27-19)15-4-2-3-5-18(15)31)30(28-20)14-6-8-29(9-7-14)21-24-11-13(22)12-25-21/h2-5,10-12,14,31H,6-9H2,1H3,(H,23,28)
InChIKeyNKHSIHMAUQCKLK-UHFFFAOYSA-N
MW481.36 g/mol
LogP3.63
Rot. Bonds4

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

2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol (PubChem CID 168896427) has the molecular formula C21H21BrN8O and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol.

Molecular Properties

Compound Name2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol
PubChem CID168896427
Molecular FormulaC21H21BrN8O
Molecular Weight481.36 g/mol
Exact Mass480.10
IUPAC Name2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol
SMILESCNc1nn(C2CCN(c3ncc(Br)cn3)CC2)c2cc(-c3ccccc3O)nnc12
InChIInChI=1S/C21H21BrN8O/c1-23-20-19-17(10-16(26-27-19)15-4-2-3-5-18(15)31)30(28-20)14-6-8-29(9-7-14)21-24-11-13(22)12-25-21/h2-5,10-12,14,31H,6-9H2,1H3,(H,23,28)
InChIKeyNKHSIHMAUQCKLK-UHFFFAOYSA-N
XLogP3.63
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-amino-1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]-6-fluorophenol
CID 168896395
2-[3-(ethylamino)-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 168896307
tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate
CID 168896554
N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide
CID 174049111
2-[1-[8-[2-[[5-[(2S)-4-hydroxy-3-methylbutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 174050384
2-[3-amino-1-(1-methylpiperidin-3-yl)pyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 170180644
2-[3-amino-1-[1-(2-piperidin-4-yloxy-4-pyridinyl)piperidin-4-yl]pyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 168896440
12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid
CID 168896409
tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 168896355
2-(3-amino-1-piperidin-3-ylpyrazolo[4,3-c]pyridazin-6-yl)phenol
CID 168896538
(2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 168896725
2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 168896653

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?
The IUPAC name of 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol (CID 168896427) is 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol.
What is the SMILES notation for 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?
The canonical SMILES for 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol is CNc1nn(C2CCN(c3ncc(Br)cn3)CC2)c2cc(-c3ccccc3O)nnc12.
What is the InChIKey of 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?
The InChIKey is NKHSIHMAUQCKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN8O/c1-23-20-19-17(10-16(26-27-19)15-4-2-3-5-18(15)31)30(28-20)14-6-8-29(9-7-14)21-24-11-13(22)12-25-21/h2-5,10-12,14,31H,6-9H2,1H3,(H,23,28).
What are the key properties of 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol?
2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol has a molecular weight of 481.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-3-(methylamino)pyrazolo[4,3-c]pyridazin-6-yl]phenol is sourced from PubChem (CID 168896427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).