(3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone

C29H31FN6O2 — CID 153475156

About (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone

(3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 153475156) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 153475156
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: COc1ccc(F)c(C(=O)N2CC3CCC2CN3Cc2c(-c3ccc(C(C)C)cc3)nc3ncccn23)n1
• InChI: InChI=1S/C29H31FN6O2/c1-18(2)19-5-7-20(8-6-19)26-24(35-14-4-13-31-29(35)33-26)17-34-15-22-10-9-21(34)16-36(22)28(37)27-23(30)11-12-25(32-27)38-3/h4-8,11-14,18,21-22H,9-10,15-17H2,1-3H3
• InChIKey: ZWOWFMSAYBNPFB-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone (CID 153475156) is (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone is COc1ccc(F)c(C(=O)N2CC3CCC2CN3Cc2c(-c3ccc(C(C)C)cc3)nc3ncccn23)n1.

What is the InChIKey of (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is ZWOWFMSAYBNPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-18(2)19-5-7-20(8-6-19)26-24(35-14-4-13-31-29(35)33-26)17-34-15-22-10-9-21(34)16-36(22)28(37)27-23(30)11-12-25(32-27)38-3/h4-8,11-14,18,21-22H,9-10,15-17H2,1-3H3.

What are the key properties of (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?

(3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 514.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-6-methoxy-2-pyridinyl)-[5-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 153475156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).