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

C23H30N6O — CID 46957614

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

N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 46957614) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• PubChem CID: 46957614
• Molecular Formula: C23H30N6O
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.25
• IUPAC Name: N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(CN2CCCCCC2)c1
• InChI: InChI=1S/C23H30N6O/c1-17-21(18(2)29-23(26-17)24-16-25-29)10-11-22(30)27-20-9-7-8-19(14-20)15-28-12-5-3-4-6-13-28/h7-9,14,16H,3-6,10-13,15H2,1-2H3,(H,27,30)
• InChIKey: QVAVOBXVKHXOSP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 46957614) is N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

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

The canonical SMILES for N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(CN2CCCCCC2)c1.

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

The InChIKey is QVAVOBXVKHXOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-17-21(18(2)29-23(26-17)24-16-25-29)10-11-22(30)27-20-9-7-8-19(14-20)15-28-12-5-3-4-6-13-28/h7-9,14,16H,3-6,10-13,15H2,1-2H3,(H,27,30).

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

N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 406.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 46957614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).