6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

C₂₇H₂₇FN₈O — CID 155587590

About 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 155587590) has the molecular formula C₂₇H₂₇FN₈O and a molecular weight of 498.57 g/mol. Its IUPAC name is 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
• PubChem CID: 155587590
• Molecular Formula: C₂₇H₂₇FN₈O
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.23
• IUPAC Name: 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
• SMILES: Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CC(F)C6)ccn45)ncn3)cc2)cn1
• InChI: InChI=1S/C27H27FN8O/c1-34-15-21(13-33-34)20-4-2-19(3-5-20)12-29-26-11-24(31-18-32-26)25-14-30-27-10-23(6-7-36(25)27)37-9-8-35-16-22(28)17-35/h2-7,10-11,13-15,18,22H,8-9,12,16-17H2,1H3,(H,29,31,32)
• InChIKey: PJOYSGIRXDXXDD-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The IUPAC name of 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 155587590) is 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The canonical SMILES for 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CC(F)C6)ccn45)ncn3)cc2)cn1.

What is the InChIKey of 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The InChIKey is PJOYSGIRXDXXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-34-15-21(13-33-34)20-4-2-19(3-5-20)12-29-26-11-24(31-18-32-26)25-14-30-27-10-23(6-7-36(25)27)37-9-8-35-16-22(28)17-35/h2-7,10-11,13-15,18,22H,8-9,12,16-17H2,1H3,(H,29,31,32).

What are the key properties of 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 498.57 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[2-(3-fluoroazetidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 155587590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155587590 — identifiers, structure, computed properties (public domain)

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