7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

C23H26BrClN8O2 — CID 11444392

About 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11444392) has the molecular formula C23H26BrClN8O2 and a molecular weight of 561.87 g/mol. Its IUPAC name is 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 11444392
• Molecular Formula: C23H26BrClN8O2
• Molecular Weight: 561.87 g/mol
• Exact Mass: 560.11
• IUPAC Name: 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O
• InChI: InChI=1S/C23H26BrClN8O2/c1-29-20-18(21(34)30(2)23(29)35)33-14-17(24)19(27-22(33)28-20)26-7-4-8-31-9-11-32(12-10-31)16-6-3-5-15(25)13-16/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,26,27,28)
• InChIKey: JUFILDWSJBSFAQ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.87
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (CID 11444392) is 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O.

What is the InChIKey of 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is JUFILDWSJBSFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN8O2/c1-29-20-18(21(34)30(2)23(29)35)33-14-17(24)19(27-22(33)28-20)26-7-4-8-31-9-11-32(12-10-31)16-6-3-5-15(25)13-16/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,26,27,28).

What are the key properties of 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?

7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 561.87 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11444392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).