4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C17H27N7O2 — CID 73327754

About 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73327754) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73327754
• Molecular Formula: C17H27N7O2
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.22
• IUPAC Name: 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(C)CC1
• InChI: InChI=1S/C17H27N7O2/c1-11-12(2)24-13-14(21(4)17(26)19-15(13)25)18-16(24)23(11)10-9-22-7-5-20(3)6-8-22/h13-14H,5-10H2,1-4H3,(H,19,25,26)
• InChIKey: CWGHMPKYRZNCLX-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73327754) is 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CCN(C)CC1.

What is the InChIKey of 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is CWGHMPKYRZNCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-11-12(2)24-13-14(21(4)17(26)19-15(13)25)18-16(24)23(11)10-9-22-7-5-20(3)6-8-22/h13-14H,5-10H2,1-4H3,(H,19,25,26).

What are the key properties of 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 361.45 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73327754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).