3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one

C23H24N8O2 — CID 156524937

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156524937) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 156524937
• Molecular Formula: C23H24N8O2
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.20
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: C[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5cnc6cccnn56)c4c(=O)n3C)CC2)CO1
• InChI: InChI=1S/C23H24N8O2/c1-15-12-23(14-33-15)7-10-30(11-8-23)22-26-20-19(21(32)29(22)2)17(27-28-20)6-5-16-13-24-18-4-3-9-25-31(16)18/h3-4,9,13,15H,7-8,10-12,14H2,1-2H3,(H,27,28)/t15-/m0/s1
• InChIKey: AOMRNHKIRMAASH-HNNXBMFYSA-N
• XLogP: 1.49
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156524937) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is C[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5cnc6cccnn56)c4c(=O)n3C)CC2)CO1.

What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is AOMRNHKIRMAASH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-15-12-23(14-33-15)7-10-30(11-8-23)22-26-20-19(21(32)29(22)2)17(27-28-20)6-5-16-13-24-18-4-3-9-25-31(16)18/h3-4,9,13,15H,7-8,10-12,14H2,1-2H3,(H,27,28)/t15-/m0/s1.

What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 444.50 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156524937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).