N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide

C21H26N6O2 — CID 46541559

About N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide

N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide (PubChem CID 46541559) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide
• PubChem CID: 46541559
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1
• InChI: InChI=1S/C21H26N6O2/c1-13(2)11-20(29)26-17-7-5-16(6-8-17)25-19(28)10-9-18-14(3)24-21-22-12-23-27(21)15(18)4/h5-8,12-13H,9-11H2,1-4H3,(H,25,28)(H,26,29)
• InChIKey: ALFTXDUWHLKDGH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide?

The IUPAC name of N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide (CID 46541559) is N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide?

The canonical SMILES for N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1.

What is the InChIKey of N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide?

The InChIKey is ALFTXDUWHLKDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13(2)11-20(29)26-17-7-5-16(6-8-17)25-19(28)10-9-18-14(3)24-21-22-12-23-27(21)15(18)4/h5-8,12-13H,9-11H2,1-4H3,(H,25,28)(H,26,29).

What are the key properties of N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide?

N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide has a molecular weight of 394.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 46541559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).