2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C20H20FN5O — CID 135919487

About 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 135919487) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
• PubChem CID: 135919487
• Molecular Formula: C20H20FN5O
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.17
• IUPAC Name: 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCc3nc(C4=NCCCC4)[nH]c(=O)c3C2)cc1F
• InChI: InChI=1S/C20H20FN5O/c21-16-9-13(4-5-14(16)10-22)11-26-8-6-17-15(12-26)20(27)25-19(24-17)18-3-1-2-7-23-18/h4-5,9H,1-3,6-8,11-12H2,(H,24,25,27)
• InChIKey: ZAGKKCPTBMOZMP-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 85.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?

The IUPAC name of 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 135919487) is 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCc3nc(C4=NCCCC4)[nH]c(=O)c3C2)cc1F.

What is the InChIKey of 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?

The InChIKey is ZAGKKCPTBMOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-16-9-13(4-5-14(16)10-22)11-26-8-6-17-15(12-26)20(27)25-19(24-17)18-3-1-2-7-23-18/h4-5,9H,1-3,6-8,11-12H2,(H,24,25,27).

What are the key properties of 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?

2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 365.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 135919487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).