1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C20H20F6N8O4 — CID 165392633

About 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 165392633) has the molecular formula C20H20F6N8O4 and a molecular weight of 550.42 g/mol. Its IUPAC name is 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
• PubChem CID: 165392633
• Molecular Formula: C20H20F6N8O4
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.15
• IUPAC Name: 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
• SMILES: O=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C20H20F6N8O4/c21-19(22,23)11-9-27-17(28-10-11)33-4-2-32(3-5-33)12(35)1-7-38-8-6-34-15-13(14(31-34)20(24,25)26)16(36)30-18(37)29-15/h9-10H,1-8H2,(H2,29,30,36,37)
• InChIKey: MFYZTTIXWYCEEH-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 142.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

The IUPAC name of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 165392633) is 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is O=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

The InChIKey is MFYZTTIXWYCEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N8O4/c21-19(22,23)11-9-27-17(28-10-11)33-4-2-32(3-5-33)12(35)1-7-38-8-6-34-15-13(14(31-34)20(24,25)26)16(36)30-18(37)29-15/h9-10H,1-8H2,(H2,29,30,36,37).

What are the key properties of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 550.42 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 165392633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).