7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione

C21H27BrN6O2 — CID 17407784

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione (PubChem CID 17407784) has the molecular formula C21H27BrN6O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
• PubChem CID: 17407784
• Molecular Formula: C21H27BrN6O2
• Molecular Weight: 475.39 g/mol
• Exact Mass: 474.14
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(NCCN3CCCCC3)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C21H27BrN6O2/c1-25-18-17(19(29)26(2)21(25)30)28(14-15-7-6-8-16(22)13-15)20(24-18)23-9-12-27-10-4-3-5-11-27/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: GGYVRELGJJDICM-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 77.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.39
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione (CID 17407784) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCN3CCCCC3)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione?

The InChIKey is GGYVRELGJJDICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O2/c1-25-18-17(19(29)26(2)21(25)30)28(14-15-7-6-8-16(22)13-15)20(24-18)23-9-12-27-10-4-3-5-11-27/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,23,24).

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione has a molecular weight of 475.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione is sourced from PubChem (CID 17407784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).