6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione

C28H33FN4O4 — CID 90687603

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 90687603) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 90687603
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(F)c1O
• InChI: InChI=1S/C28H33FN4O4/c1-4-19-12-18(13-22(29)25(19)35)9-10-28(20-7-5-6-8-20)15-23(34)21(26(36)37-28)14-24-31-27-30-16(2)11-17(3)33(27)32-24/h11-13,20-21,35H,4-10,14-15H2,1-3H3
• InChIKey: IZFVYPUCHKRRIF-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 90687603) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(F)c1O.

What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione?

The InChIKey is IZFVYPUCHKRRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-4-19-12-18(13-22(29)25(19)35)9-10-28(20-7-5-6-8-20)15-23(34)21(26(36)37-28)14-24-31-27-30-16(2)11-17(3)33(27)32-24/h11-13,20-21,35H,4-10,14-15H2,1-3H3.

What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione?

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 508.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90687603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).