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

C26H30N4O4S — CID 54689550

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1
InChIInChI=1S/C26H30N4O4S/c1-16-14-17(2)30-24(27-16)28-25(29-30)35-22-21(31)15-26(34-23(22)32,19-6-4-5-7-19)13-12-18-8-10-20(33-3)11-9-18/h8-11,14,19,31H,4-7,12-13,15H2,1-3H3
InChIKeyPKASWEUHIXUTLE-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.12
Rot. Bonds7

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

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54689550) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54689550
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1
InChIInChI=1S/C26H30N4O4S/c1-16-14-17(2)30-24(27-16)28-25(29-30)35-22-21(31)15-26(34-23(22)32,19-6-4-5-7-19)13-12-18-8-10-20(33-3)11-9-18/h8-11,14,19,31H,4-7,12-13,15H2,1-3H3
InChIKeyPKASWEUHIXUTLE-UHFFFAOYSA-N
XLogP5.12
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-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)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one (CID 54689550) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-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)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is PKASWEUHIXUTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16-14-17(2)30-24(27-16)28-25(29-30)35-22-21(31)15-26(34-23(22)32,19-6-4-5-7-19)13-12-18-8-10-20(33-3)11-9-18/h8-11,14,19,31H,4-7,12-13,15H2,1-3H3.
What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 494.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 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)sulfanyl]-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54689550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).