3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

C21H21FN4O3 — CID 143705664

About 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 143705664) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

• Compound Name: 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
• PubChem CID: 143705664
• Molecular Formula: C21H21FN4O3
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
• SMILES: C#CCn1c(=O)c2c(nc(C#CC3=CC(F)C(C)(OC)C=C3)n2C)n(CC)c1=O
• InChI: InChI=1S/C21H21FN4O3/c1-6-12-26-19(27)17-18(25(7-2)20(26)28)23-16(24(17)4)9-8-14-10-11-21(3,29-5)15(22)13-14/h1,10-11,13,15H,7,12H2,2-5H3
• InChIKey: HOSSOQSCHNGOOH-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 71.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?

The IUPAC name of 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 143705664) is 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione.

What is the SMILES notation for 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?

The canonical SMILES for 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(C#CC3=CC(F)C(C)(OC)C=C3)n2C)n(CC)c1=O.

What is the InChIKey of 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?

The InChIKey is HOSSOQSCHNGOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-6-12-26-19(27)17-18(25(7-2)20(26)28)23-16(24(17)4)9-8-14-10-11-21(3,29-5)15(22)13-14/h1,10-11,13,15H,7,12H2,2-5H3.

What are the key properties of 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?

3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 396.42 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-8-[2-(3-fluoro-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)ethynyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 143705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).