2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one

C28H33FN4O4 — CID 58762354

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H33FN4O4/c1-4-36-24-10-9-19(14-22(24)29)11-12-28(20-7-5-6-8-20)16-23(34)21(26(35)37-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,20,34H,4-8,11-12,15-16H2,1-3H3
InChIKeyUNSHCKJBXCNOND-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.14
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762354) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762354
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H33FN4O4/c1-4-36-24-10-9-19(14-22(24)29)11-12-28(20-7-5-6-8-20)16-23(34)21(26(35)37-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,20,34H,4-8,11-12,15-16H2,1-3H3
InChIKeyUNSHCKJBXCNOND-UHFFFAOYSA-N
XLogP5.14
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762354) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is UNSHCKJBXCNOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-4-36-24-10-9-19(14-22(24)29)11-12-28(20-7-5-6-8-20)16-23(34)21(26(35)37-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,20,34H,4-8,11-12,15-16H2,1-3H3.
What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 508.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).