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

C28H33FN4O3 — CID 58762291

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-4-fluorophenyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1F
InChIInChI=1S/C28H33FN4O3/c1-4-20-14-19(9-10-23(20)29)11-12-28(21-7-5-6-8-21)16-24(34)22(26(35)36-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,21-22H,4-8,11-12,15-16H2,1-3H3
InChIKeyVPPCGKAURVNJEB-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.68
Rot. Bonds7

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-4-fluorophenyl)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-4-fluorophenyl)ethyl]oxane-2,4-dione (PubChem CID 58762291) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 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-4-fluorophenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-4-fluorophenyl)ethyl]oxane-2,4-dione
PubChem CID58762291
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-4-fluorophenyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1F
InChIInChI=1S/C28H33FN4O3/c1-4-20-14-19(9-10-23(20)29)11-12-28(21-7-5-6-8-21)16-24(34)22(26(35)36-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,21-22H,4-8,11-12,15-16H2,1-3H3
InChIKeyVPPCGKAURVNJEB-UHFFFAOYSA-N
XLogP4.68
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-4-fluorophenyl)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-4-fluorophenyl)ethyl]oxane-2,4-dione (CID 58762291) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-4-fluorophenyl)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-4-fluorophenyl)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-4-fluorophenyl)ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1F.
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-4-fluorophenyl)ethyl]oxane-2,4-dione?
The InChIKey is VPPCGKAURVNJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-4-20-14-19(9-10-23(20)29)11-12-28(21-7-5-6-8-21)16-24(34)22(26(35)36-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,21-22H,4-8,11-12,15-16H2,1-3H3.
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-4-fluorophenyl)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-4-fluorophenyl)ethyl]oxane-2,4-dione has a molecular weight of 492.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-4-fluorophenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 58762291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).