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

C28H34N4O3 — CID 54728241

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1
InChIInChI=1S/C28H34N4O3/c1-4-20-8-7-9-21(15-20)12-13-28(22-10-5-6-11-22)17-24(33)23(26(34)35-28)16-25-30-27-29-18(2)14-19(3)32(27)31-25/h7-9,14-15,22,33H,4-6,10-13,16-17H2,1-3H3
InChIKeyJKDXZVICJFGKRT-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.17
Rot. Bonds7

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-ethylphenyl)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-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 54728241) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 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-(3-ethylphenyl)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-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID54728241
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1
InChIInChI=1S/C28H34N4O3/c1-4-20-8-7-9-21(15-20)12-13-28(22-10-5-6-11-22)17-24(33)23(26(34)35-28)16-25-30-27-29-18(2)14-19(3)32(27)31-25/h7-9,14-15,22,33H,4-6,10-13,16-17H2,1-3H3
InChIKeyJKDXZVICJFGKRT-UHFFFAOYSA-N
XLogP5.17
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-ethylphenyl)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-(3-ethylphenyl)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-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 54728241) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-ethylphenyl)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-(3-ethylphenyl)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-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CCc1cccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is JKDXZVICJFGKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-4-20-8-7-9-21(15-20)12-13-28(22-10-5-6-11-22)17-24(33)23(26(34)35-28)16-25-30-27-29-18(2)14-19(3)32(27)31-25/h7-9,14-15,22,33H,4-6,10-13,16-17H2,1-3H3.
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-(3-ethylphenyl)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-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 474.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-ethylphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54728241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).