5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride

C20H27Cl4N7O2 — CID 162315574

About 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride

5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride (PubChem CID 162315574) has the molecular formula C20H27Cl4N7O2 and a molecular weight of 539.30 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
• PubChem CID: 162315574
• Molecular Formula: C20H27Cl4N7O2
• Molecular Weight: 539.30 g/mol
• Exact Mass: 537.10
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
• SMILES: Cl.Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOCCN3CCNCC3)c12
• InChI: InChI=1S/C20H25Cl2N7O2.2ClH/c21-15-2-1-14(11-16(15)22)12-24-20-26-17-13-25-29(18(17)19(30)27-20)8-10-31-9-7-28-5-3-23-4-6-28;;/h1-2,11,13,23H,3-10,12H2,(H2,24,26,27,30);2*1H
• InChIKey: LHOJCCORVWJJOX-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 100.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.30
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride (CID 162315574) is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride is Cl.Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOCCN3CCNCC3)c12.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?

The InChIKey is LHOJCCORVWJJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N7O2.2ClH/c21-15-2-1-14(11-16(15)22)12-24-20-26-17-13-25-29(18(17)19(30)27-20)8-10-31-9-7-28-5-3-23-4-6-28;;/h1-2,11,13,23H,3-10,12H2,(H2,24,26,27,30);2*1H.

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride?

5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 539.30 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 162315574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).