2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

C21H23Cl2N7OS — CID 153383284

IUPAC2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCN(c1nc2nnc(-c3ccc(-c4cn[nH]c4)cc3O)cc2s1)C1CC2(CNC2)C1.Cl.Cl
InChIInChI=1S/C21H21N7OS.2ClH/c1-28(14-6-21(7-14)10-22-11-21)20-25-19-18(30-20)5-16(26-27-19)15-3-2-12(4-17(15)29)13-8-23-24-9-13;;/h2-5,8-9,14,22,29H,6-7,10-11H2,1H3,(H,23,24);2*1H
InChIKeyHWKUNNIXNDAPDV-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.88
Rot. Bonds4

About 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 153383284) has the molecular formula C21H23Cl2N7OS and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
PubChem CID153383284
Molecular FormulaC21H23Cl2N7OS
Molecular Weight492.44 g/mol
Exact Mass491.11
IUPAC Name2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCN(c1nc2nnc(-c3ccc(-c4cn[nH]c4)cc3O)cc2s1)C1CC2(CNC2)C1.Cl.Cl
InChIInChI=1S/C21H21N7OS.2ClH/c1-28(14-6-21(7-14)10-22-11-21)20-25-19-18(30-20)5-16(26-27-19)15-3-2-12(4-17(15)29)13-8-23-24-9-13;;/h2-5,8-9,14,22,29H,6-7,10-11H2,1H3,(H,23,24);2*1H
InChIKeyHWKUNNIXNDAPDV-UHFFFAOYSA-N
XLogP3.88
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride with MolForge

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Related Compounds

2-[6-[[(1S,2S)-2-fluorocyclopentyl]-methylamino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 158476257
2-[6-[[(1R,2S)-2-fluorocyclopentyl]-methylamino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 161096427
2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 150471037
2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 150654007
2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 153383348
2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 159351483
2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]imidazo[2,1-b][1,3]thiazol-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162433231
2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 159351482
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
3-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)-5H-imidazo[4,5-c]pyridazin-6-one;hydrochloride
CID 156699216
2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536597
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The IUPAC name of 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (CID 153383284) is 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is CN(c1nc2nnc(-c3ccc(-c4cn[nH]c4)cc3O)cc2s1)C1CC2(CNC2)C1.Cl.Cl.
What is the InChIKey of 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The InChIKey is HWKUNNIXNDAPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS.2ClH/c1-28(14-6-21(7-14)10-22-11-21)20-25-19-18(30-20)5-16(26-27-19)15-3-2-12(4-17(15)29)13-8-23-24-9-13;;/h2-5,8-9,14,22,29H,6-7,10-11H2,1H3,(H,23,24);2*1H.
What are the key properties of 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 492.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 153383284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).