4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile

C17H14FN7OS — CID 167429052

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile (PubChem CID 167429052) has the molecular formula C17H14FN7OS and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile
• PubChem CID: 167429052
• Molecular Formula: C17H14FN7OS
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.10
• IUPAC Name: 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile
• SMILES: N#Cc1ccc(-c2ncc(CN)cn2)c(Oc2nnc(N3CC(F)C3)s2)c1
• InChI: InChI=1S/C17H14FN7OS/c18-12-8-25(9-12)16-23-24-17(27-16)26-14-3-10(4-19)1-2-13(14)15-21-6-11(5-20)7-22-15/h1-3,6-7,12H,5,8-9,20H2
• InChIKey: NSZSCCBKEKTAAQ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile?

The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile (CID 167429052) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile.

What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile?

The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile is N#Cc1ccc(-c2ncc(CN)cn2)c(Oc2nnc(N3CC(F)C3)s2)c1.

What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile?

The InChIKey is NSZSCCBKEKTAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7OS/c18-12-8-25(9-12)16-23-24-17(27-16)26-14-3-10(4-19)1-2-13(14)15-21-6-11(5-20)7-22-15/h1-3,6-7,12H,5,8-9,20H2.

What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile?

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile has a molecular weight of 383.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile is sourced from PubChem (CID 167429052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).