3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C20H21F2N7O3 — CID 118164328

About 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118164328) has the molecular formula C20H21F2N7O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 118164328
• Molecular Formula: C20H21F2N7O3
• Molecular Weight: 445.43 g/mol
• Exact Mass: 445.17
• IUPAC Name: 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CC(O)C3)c2F)C1
• InChI: InChI=1S/C20H21F2N7O3/c21-11-3-4-15-23-6-14(29(15)7-11)17-25-18(16(22)19(26-17)28-9-13(30)10-28)24-12-2-1-5-27(8-12)20(31)32/h3-4,6-7,12-13,30H,1-2,5,8-10H2,(H,31,32)(H,24,25,26)
• InChIKey: KOYZIICYRBVCAX-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 119.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.43
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 118164328) is 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CC(O)C3)c2F)C1.

What is the InChIKey of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is KOYZIICYRBVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O3/c21-11-3-4-15-23-6-14(29(15)7-11)17-25-18(16(22)19(26-17)28-9-13(30)10-28)24-12-2-1-5-27(8-12)20(31)32/h3-4,6-7,12-13,30H,1-2,5,8-10H2,(H,31,32)(H,24,25,26).

What are the key properties of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 445.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118164328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).