[(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium

C25H31N8O3+ — CID 44629728

IUPAC[(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1
InChIInChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/p+1/t19-/m0/s1
InChIKeyGBRORGYPYNNDGL-IBGZPJMESA-O
MW491.58 g/mol
LogP0.65
Rot. Bonds9

About [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium

[(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium (PubChem CID 44629728) has the molecular formula C25H31N8O3+ and a molecular weight of 491.58 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium
PubChem CID44629728
Molecular FormulaC25H31N8O3+
Molecular Weight491.58 g/mol
Exact Mass491.25
IUPAC Name[(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1
InChIInChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/p+1/t19-/m0/s1
InChIKeyGBRORGYPYNNDGL-IBGZPJMESA-O
XLogP0.65
TPSA114.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium (CID 44629728) is [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium is C[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium?
The InChIKey is GBRORGYPYNNDGL-IBGZPJMESA-O. The full InChI is InChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/p+1/t19-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium?
[(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium has a molecular weight of 491.58 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethylazanium is sourced from PubChem (CID 44629728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).