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

C29H35N7O2 — CID 85474236

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

6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 85474236) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 85474236
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=CN2C(=NC3C2C(=O)N(C)C(=O)N3C)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C29H35N7O2/c1-21-20-36-25-26(31(2)29(38)32(3)27(25)37)30-28(36)35(21)19-16-33-14-17-34(18-15-33)24(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,24-26H,14-19H2,1-3H3
• InChIKey: QEZODPNQKZRFPC-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 65.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 85474236) is 6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)N(C)C(=O)N3C)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1.

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

The InChIKey is QEZODPNQKZRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-21-20-36-25-26(31(2)29(38)32(3)27(25)37)30-28(36)35(21)19-16-33-14-17-34(18-15-33)24(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,24-26H,14-19H2,1-3H3.

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

6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 513.65 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 85474236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).