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

C32H34N4O4S — CID 54689578

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C32H34N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,37H,6-7,10-11,16-17,19-20H2,1-2H3
InChIKeyHJOQAIGGBWHWRX-UHFFFAOYSA-N
MW570.72 g/mol
LogP6.69
Rot. Bonds9

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54689578) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54689578
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C32H34N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,37H,6-7,10-11,16-17,19-20H2,1-2H3
InChIKeyHJOQAIGGBWHWRX-UHFFFAOYSA-N
XLogP6.69
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.69
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one (CID 54689578) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one is Cc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)nc2n1.
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-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is HJOQAIGGBWHWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,37H,6-7,10-11,16-17,19-20H2,1-2H3.
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 570.72 g/mol, XLogP of 6.69, 9 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-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54689578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).