7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione

C₂₃H₂₇BrN₈O₂ — CID 11180043

About 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione

7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11180043) has the molecular formula C₂₃H₂₇BrN₈O₂ and a molecular weight of 527.43 g/mol. Its IUPAC name is 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 11180043
• Molecular Formula: C₂₃H₂₇BrN₈O₂
• Molecular Weight: 527.43 g/mol
• Exact Mass: 526.14
• IUPAC Name: 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
• InChI: InChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)25-9-6-10-30-11-13-31(14-12-30)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,25,26,27)
• InChIKey: ODQOBVAPJLPYJD-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	1.67
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-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione (CID 11180043) is 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O.

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

The InChIKey is ODQOBVAPJLPYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)25-9-6-10-30-11-13-31(14-12-30)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,25,26,27).

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

7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 527.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11180043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11180043 — identifiers, structure, computed properties (public domain)

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