[1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

C₄₈H₄₉BrN₁₂O₆ — CID 158052722

About [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

[1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 158052722) has the molecular formula C₄₈H₄₉BrN₁₂O₆ and a molecular weight of 969.90 g/mol. Its IUPAC name is [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

• Compound Name: [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
• PubChem CID: 158052722
• Molecular Formula: C₄₈H₄₉BrN₁₂O₆
• Molecular Weight: 969.90 g/mol
• Exact Mass: 968.31
• IUPAC Name: [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2cc(Br)c3nccn3n2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1.Nc1cccc(N2CCCC2CO)n1
• InChI: InChI=1S/C24H24N6O3.C14H10BrN3O2.C10H15N3O/c1-33-24(32)17-6-2-5-16(13-17)19-14-20(23-25-10-12-30(23)28-19)26-21-8-3-9-22(27-21)29-11-4-7-18(29)15-31;1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12;11-9-4-1-5-10(12-9)13-6-2-3-8(13)7-14/h2-3,5-6,8-10,12-14,18,31H,4,7,11,15H2,1H3,(H,26,27);2-8H,1H3;1,4-5,8,14H,2-3,6-7H2,(H2,11,12)
• InChIKey: FJRFAPZACYTZFY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 223.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.90
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?

The IUPAC name of [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 158052722) is [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

What is the SMILES notation for [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?

The canonical SMILES for [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Br)c3nccn3n2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1.Nc1cccc(N2CCCC2CO)n1.

What is the InChIKey of [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?

The InChIKey is FJRFAPZACYTZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3.C14H10BrN3O2.C10H15N3O/c1-33-24(32)17-6-2-5-16(13-17)19-14-20(23-25-10-12-30(23)28-19)26-21-8-3-9-22(27-21)29-11-4-7-18(29)15-31;1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12;11-9-4-1-5-10(12-9)13-6-2-3-8(13)7-14/h2-3,5-6,8-10,12-14,18,31H,4,7,11,15H2,1H3,(H,26,27);2-8H,1H3;1,4-5,8,14H,2-3,6-7H2,(H2,11,12).

What are the key properties of [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?

[1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 969.90 g/mol, XLogP of 6.85, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-amino-2-pyridinyl)pyrrolidin-2-yl]methanol;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 158052722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158052722 — identifiers, structure, computed properties (public domain)

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