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

C27H31FN4O4 — CID 58762313

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(F)c1
InChIInChI=1S/C27H31FN4O4/c1-16-12-17(2)32-26(29-16)30-24(31-32)14-21-23(33)15-27(36-25(21)34,19-6-4-5-7-19)11-10-18-8-9-20(35-3)13-22(18)28/h8-9,12-13,19,33H,4-7,10-11,14-15H2,1-3H3
InChIKeyZZTZJAMNDFFFLZ-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.75
Rot. Bonds7

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762313) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 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-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762313
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(F)c1
InChIInChI=1S/C27H31FN4O4/c1-16-12-17(2)32-26(29-16)30-24(31-32)14-21-23(33)15-27(36-25(21)34,19-6-4-5-7-19)11-10-18-8-9-20(35-3)13-22(18)28/h8-9,12-13,19,33H,4-7,10-11,14-15H2,1-3H3
InChIKeyZZTZJAMNDFFFLZ-UHFFFAOYSA-N
XLogP4.75
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.75
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-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762313) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(F)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-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is ZZTZJAMNDFFFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-16-12-17(2)32-26(29-16)30-24(31-32)14-21-23(33)15-27(36-25(21)34,19-6-4-5-7-19)11-10-18-8-9-20(35-3)13-22(18)28/h8-9,12-13,19,33H,4-7,10-11,14-15H2,1-3H3.
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-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 494.57 g/mol, XLogP of 4.75, 7 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-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).