N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

C25H30FN5O3 — CID 53050874

About N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 53050874) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
• PubChem CID: 53050874
• Molecular Formula: C25H30FN5O3
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.23
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
• SMILES: CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C25H30FN5O3/c1-3-31-23-22(17(2)28-31)29(16-21(32)27-14-13-18-7-5-4-6-8-18)25(34)30(24(23)33)15-19-9-11-20(26)12-10-19/h7,9-12H,3-6,8,13-16H2,1-2H3,(H,27,32)
• InChIKey: AIPUVVYVGYTJAZ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 53050874) is N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCCC1=CCCCC1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?

The InChIKey is AIPUVVYVGYTJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-3-31-23-22(17(2)28-31)29(16-21(32)27-14-13-18-7-5-4-6-8-18)25(34)30(24(23)33)15-19-9-11-20(26)12-10-19/h7,9-12H,3-6,8,13-16H2,1-2H3,(H,27,32).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 467.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53050874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).