3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine

C24H27N5O3 — CID 123964951

About 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine

3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine (PubChem CID 123964951) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
• PubChem CID: 123964951
• Molecular Formula: C24H27N5O3
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.21
• IUPAC Name: 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
• SMILES: COCC1CCCN1c1cccc2oc(-c3cnc4ccc(OC5CC(N)C5)nn34)cc12
• InChI: InChI=1S/C24H27N5O3/c1-30-14-16-4-3-9-28(16)19-5-2-6-21-18(19)12-22(32-21)20-13-26-23-7-8-24(27-29(20)23)31-17-10-15(25)11-17/h2,5-8,12-13,15-17H,3-4,9-11,14,25H2,1H3
• InChIKey: BOHSHDPRLVPVQN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 91.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine?

The IUPAC name of 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine (CID 123964951) is 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine.

What is the SMILES notation for 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine?

The canonical SMILES for 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine is COCC1CCCN1c1cccc2oc(-c3cnc4ccc(OC5CC(N)C5)nn34)cc12.

What is the InChIKey of 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine?

The InChIKey is BOHSHDPRLVPVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-30-14-16-4-3-9-28(16)19-5-2-6-21-18(19)12-22(32-21)20-13-26-23-7-8-24(27-29(20)23)31-17-10-15(25)11-17/h2,5-8,12-13,15-17H,3-4,9-11,14,25H2,1H3.

What are the key properties of 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine?

3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine has a molecular weight of 433.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 123964951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).