1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone

C21H29N5O — CID 129334243

About 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone

1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 129334243) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
• PubChem CID: 129334243
• Molecular Formula: C21H29N5O
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.24
• IUPAC Name: 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
• SMILES: Cc1ccccc1CC(=O)N1CCC[C@H](N(C)Cc2nccc(N)n2)CC1
• InChI: InChI=1S/C21H29N5O/c1-16-6-3-4-7-17(16)14-21(27)26-12-5-8-18(10-13-26)25(2)15-20-23-11-9-19(22)24-20/h3-4,6-7,9,11,18H,5,8,10,12-15H2,1-2H3,(H2,22,23,24)/t18-/m0/s1
• InChIKey: GYXHXBMELQKDHA-SFHVURJKSA-N
• XLogP: 2.42
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?

The IUPAC name of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone (CID 129334243) is 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone.

What is the SMILES notation for 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?

The canonical SMILES for 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCC[C@H](N(C)Cc2nccc(N)n2)CC1.

What is the InChIKey of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?

The InChIKey is GYXHXBMELQKDHA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16-6-3-4-7-17(16)14-21(27)26-12-5-8-18(10-13-26)25(2)15-20-23-11-9-19(22)24-20/h3-4,6-7,9,11,18H,5,8,10,12-15H2,1-2H3,(H2,22,23,24)/t18-/m0/s1.

What are the key properties of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?

1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 367.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 129334243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).