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

C28H33FN4O5 — CID 58764111

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(CO)c(F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C28H33FN4O5/c1-16-10-17(2)33-27(30-16)31-25(32-33)13-21-23(35)14-28(38-26(21)36,20-6-4-5-7-20)9-8-18-11-22(29)19(15-34)12-24(18)37-3/h10-12,20,34-35H,4-9,13-15H2,1-3H3
InChIKeyBSUWSFUTZCZVJV-UHFFFAOYSA-N
MW524.59 g/mol
LogP4.24
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[5-fluoro-4-(hydroxymethyl)-2-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-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58764111) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 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-[5-fluoro-4-(hydroxymethyl)-2-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-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58764111
Molecular FormulaC28H33FN4O5
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(CO)c(F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C28H33FN4O5/c1-16-10-17(2)33-27(30-16)31-25(32-33)13-21-23(35)14-28(38-26(21)36,20-6-4-5-7-20)9-8-18-11-22(29)19(15-34)12-24(18)37-3/h10-12,20,34-35H,4-9,13-15H2,1-3H3
InChIKeyBSUWSFUTZCZVJV-UHFFFAOYSA-N
XLogP4.24
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[5-fluoro-4-(hydroxymethyl)-2-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-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 58764111) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[5-fluoro-4-(hydroxymethyl)-2-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-[5-fluoro-4-(hydroxymethyl)-2-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-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one is COc1cc(CO)c(F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is BSUWSFUTZCZVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-16-10-17(2)33-27(30-16)31-25(32-33)13-21-23(35)14-28(38-26(21)36,20-6-4-5-7-20)9-8-18-11-22(29)19(15-34)12-24(18)37-3/h10-12,20,34-35H,4-9,13-15H2,1-3H3.
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-[5-fluoro-4-(hydroxymethyl)-2-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-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 524.59 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-[5-fluoro-4-(hydroxymethyl)-2-methoxyphenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58764111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).