7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione

C23H23BrN6O3S — CID 17072364

About 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione

7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 17072364) has the molecular formula C23H23BrN6O3S and a molecular weight of 543.45 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione
• PubChem CID: 17072364
• Molecular Formula: C23H23BrN6O3S
• Molecular Weight: 543.45 g/mol
• Exact Mass: 542.07
• IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C(=O)c4cccs4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O
• InChI: InChI=1S/C23H23BrN6O3S/c1-26-19-18(21(32)27(2)23(26)33)30(14-15-5-7-16(24)8-6-15)22(25-19)29-11-9-28(10-12-29)20(31)17-4-3-13-34-17/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: LALDKPZIJIWKFX-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 85.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione?

The IUPAC name of 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione (CID 17072364) is 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione?

The canonical SMILES for 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(C(=O)c4cccs4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O.

What is the InChIKey of 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione?

The InChIKey is LALDKPZIJIWKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O3S/c1-26-19-18(21(32)27(2)23(26)33)30(14-15-5-7-16(24)8-6-15)22(25-19)29-11-9-28(10-12-29)20(31)17-4-3-13-34-17/h3-8,13H,9-12,14H2,1-2H3.

What are the key properties of 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione?

7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 543.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 17072364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).