2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile

C30H32FN5O2 — CID 67008872

About 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile

2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (PubChem CID 67008872) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
• PubChem CID: 67008872
• Molecular Formula: C30H32FN5O2
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.25
• IUPAC Name: 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12
• InChI: InChI=1S/C30H32FN5O2/c1-5-8-27-25(15-21-12-11-20(16-26(21)31)24-10-7-6-9-22(24)18-32)28(37)35(29-33-19(2)34-36(27)29)23-13-14-38-30(3,4)17-23/h6-7,9-12,16,23H,5,8,13-15,17H2,1-4H3
• InChIKey: KDLNWZNKCKFVJI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?

The IUPAC name of 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (CID 67008872) is 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile.

What is the SMILES notation for 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?

The canonical SMILES for 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12.

What is the InChIKey of 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?

The InChIKey is KDLNWZNKCKFVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-5-8-27-25(15-21-12-11-20(16-26(21)31)24-10-7-6-9-22(24)18-32)28(37)35(29-33-19(2)34-36(27)29)23-13-14-38-30(3,4)17-23/h6-7,9-12,16,23H,5,8,13-15,17H2,1-4H3.

What are the key properties of 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?

2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 513.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2,2-dimethyloxan-4-yl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 67008872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).