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

C22H28N4O4S — CID 54689560

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-prop-2-enoxyethyl)-3H-pyran-6-one
SMILESC=CCOCCC1(C2CCCC2)CC(O)=C(Sc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C22H28N4O4S/c1-4-10-29-11-9-22(16-7-5-6-8-16)13-17(27)18(19(28)30-22)31-21-24-20-23-14(2)12-15(3)26(20)25-21/h4,12,16,27H,1,5-11,13H2,2-3H3
InChIKeyCOIHTCAWMPVBIT-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.07
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-prop-2-enoxyethyl)-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-prop-2-enoxyethyl)-3H-pyran-6-one (PubChem CID 54689560) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 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-prop-2-enoxyethyl)-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-prop-2-enoxyethyl)-3H-pyran-6-one
PubChem CID54689560
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-prop-2-enoxyethyl)-3H-pyran-6-one
SMILESC=CCOCCC1(C2CCCC2)CC(O)=C(Sc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C22H28N4O4S/c1-4-10-29-11-9-22(16-7-5-6-8-16)13-17(27)18(19(28)30-22)31-21-24-20-23-14(2)12-15(3)26(20)25-21/h4,12,16,27H,1,5-11,13H2,2-3H3
InChIKeyCOIHTCAWMPVBIT-UHFFFAOYSA-N
XLogP4.07
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 70015872
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-(2-prop-2-enoxyethyl)oxane-2,4-dione
CID 91113045
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one
CID 58762702
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one
CID 58764149
2-cyclopentyl-2-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762508
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-ethyl-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 58762759
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one
CID 149203788
2-cyclopentyl-2-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762340
6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 91506375
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one
CID 58764028
2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86719332
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one
CID 58762461

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-prop-2-enoxyethyl)-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-prop-2-enoxyethyl)-3H-pyran-6-one (CID 54689560) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-prop-2-enoxyethyl)-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-prop-2-enoxyethyl)-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-prop-2-enoxyethyl)-3H-pyran-6-one is C=CCOCCC1(C2CCCC2)CC(O)=C(Sc2nc3nc(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)sulfanyl]-4-hydroxy-2-(2-prop-2-enoxyethyl)-3H-pyran-6-one?
The InChIKey is COIHTCAWMPVBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-4-10-29-11-9-22(16-7-5-6-8-16)13-17(27)18(19(28)30-22)31-21-24-20-23-14(2)12-15(3)26(20)25-21/h4,12,16,27H,1,5-11,13H2,2-3H3.
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-prop-2-enoxyethyl)-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-prop-2-enoxyethyl)-3H-pyran-6-one has a molecular weight of 444.56 g/mol, XLogP of 4.07, 8 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-prop-2-enoxyethyl)-3H-pyran-6-one is sourced from PubChem (CID 54689560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).