6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C17H25N7O2 — CID 16812228

About 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16812228) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16812228
• Molecular Formula: C17H25N7O2
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.21
• IUPAC Name: 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCN1CCN(CCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)CC1
• InChI: InChI=1S/C17H25N7O2/c1-4-21-5-7-22(8-6-21)9-10-23-12(2)11-24-13-14(18-16(23)24)20(3)17(26)19-15(13)25/h11H,4-10H2,1-3H3,(H,19,25,26)
• InChIKey: DAXIIRVCXORNGT-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 83.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16812228) is 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCN1CCN(CCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)CC1.

What is the InChIKey of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is DAXIIRVCXORNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-4-21-5-7-22(8-6-21)9-10-23-12(2)11-24-13-14(18-16(23)24)20(3)17(26)19-15(13)25/h11H,4-10H2,1-3H3,(H,19,25,26).

What are the key properties of 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?

6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 359.43 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).