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

C29H36N4O4 — CID 54728242

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CO
InChIInChI=1S/C29H36N4O4/c1-4-21-14-20(9-10-22(21)17-34)11-12-29(23-7-5-6-8-23)16-25(35)24(27(36)37-29)15-26-31-28-30-18(2)13-19(3)33(28)32-26/h9-10,13-14,23,34-35H,4-8,11-12,15-17H2,1-3H3
InChIKeyBYCGFZMXWVHJNK-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.66
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[3-ethyl-4-(hydroxymethyl)phenyl]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-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 54728242) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 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-ethyl-4-(hydroxymethyl)phenyl]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-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID54728242
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CO
InChIInChI=1S/C29H36N4O4/c1-4-21-14-20(9-10-22(21)17-34)11-12-29(23-7-5-6-8-23)16-25(35)24(27(36)37-29)15-26-31-28-30-18(2)13-19(3)33(28)32-26/h9-10,13-14,23,34-35H,4-8,11-12,15-17H2,1-3H3
InChIKeyBYCGFZMXWVHJNK-UHFFFAOYSA-N
XLogP4.66
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[3-ethyl-4-(hydroxymethyl)phenyl]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-ethyl-4-(hydroxymethyl)phenyl]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-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 54728242) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-[3-ethyl-4-(hydroxymethyl)phenyl]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-ethyl-4-(hydroxymethyl)phenyl]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-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CO.
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-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is BYCGFZMXWVHJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-21-14-20(9-10-22(21)17-34)11-12-29(23-7-5-6-8-23)16-25(35)24(27(36)37-29)15-26-31-28-30-18(2)13-19(3)33(28)32-26/h9-10,13-14,23,34-35H,4-8,11-12,15-17H2,1-3H3.
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-ethyl-4-(hydroxymethyl)phenyl]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-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 504.63 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 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-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54728242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).