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

C20H23F3N8O4 — CID 165393166

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

3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 165393166) has the molecular formula C20H23F3N8O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
• PubChem CID: 165393166
• Molecular Formula: C20H23F3N8O4
• Molecular Weight: 496.45 g/mol
• Exact Mass: 496.18
• IUPAC Name: 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
• SMILES: Cc1nn(CCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c2[nH]c(=O)[nH]c(=O)c12
• InChI: InChI=1S/C20H23F3N8O4/c1-12-15-16(26-19(34)27-17(15)33)31(28-12)7-9-35-8-2-14(32)29-3-5-30(6-4-29)18-24-10-13(11-25-18)20(21,22)23/h10-11H,2-9H2,1H3,(H2,26,27,33,34)
• InChIKey: KZHQQDPTCKWUPJ-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 142.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	0.29
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 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?

The IUPAC name of 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 165393166) is 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

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

The canonical SMILES for 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is Cc1nn(CCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c2[nH]c(=O)[nH]c(=O)c12.

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

The InChIKey is KZHQQDPTCKWUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O4/c1-12-15-16(26-19(34)27-17(15)33)31(28-12)7-9-35-8-2-14(32)29-3-5-30(6-4-29)18-24-10-13(11-25-18)20(21,22)23/h10-11H,2-9H2,1H3,(H2,26,27,33,34).

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

3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 496.45 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 165393166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).