3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine

C21H21N11O2 — CID 66790089

About 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine

3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine (PubChem CID 66790089) has the molecular formula C21H21N11O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine.

Molecular Properties

• Compound Name: 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
• PubChem CID: 66790089
• Molecular Formula: C21H21N11O2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
• SMILES: COCCOc1cc(Nc2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)ncn1
• InChI: InChI=1S/C21H21N11O2/c1-13-26-14(10-17(27-13)28-16-11-19(23-12-22-16)34-9-8-33-2)20-21(29-15-5-7-24-31-15)30-18-4-3-6-25-32(18)20/h3-7,10-12H,8-9H2,1-2H3,(H2,24,29,31)(H,22,23,26,27,28)
• InChIKey: DWLBASRMHSFMRQ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?

The IUPAC name of 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine (CID 66790089) is 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine.

What is the SMILES notation for 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?

The canonical SMILES for 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine is COCCOc1cc(Nc2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)ncn1.

What is the InChIKey of 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?

The InChIKey is DWLBASRMHSFMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N11O2/c1-13-26-14(10-17(27-13)28-16-11-19(23-12-22-16)34-9-8-33-2)20-21(29-15-5-7-24-31-15)30-18-4-3-6-25-32(18)20/h3-7,10-12H,8-9H2,1-2H3,(H2,24,29,31)(H,22,23,26,27,28).

What are the key properties of 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?

3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine has a molecular weight of 459.47 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine is sourced from PubChem (CID 66790089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).