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

C28H34N4O4S — CID 54718874

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OC(C)C)cc4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H34N4O4S/c1-17(2)35-22-11-9-20(10-12-22)13-14-28(21-7-5-6-8-21)16-23(33)24(25(34)36-28)37-27-30-26-29-18(3)15-19(4)32(26)31-27/h9-12,15,17,21,33H,5-8,13-14,16H2,1-4H3
InChIKeyKIHXGLXJTJMMBC-UHFFFAOYSA-N
MW522.67 g/mol
LogP5.90
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54718874) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54718874
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OC(C)C)cc4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H34N4O4S/c1-17(2)35-22-11-9-20(10-12-22)13-14-28(21-7-5-6-8-21)16-23(33)24(25(34)36-28)37-27-30-26-29-18(3)15-19(4)32(26)31-27/h9-12,15,17,21,33H,5-8,13-14,16H2,1-4H3
InChIKeyKIHXGLXJTJMMBC-UHFFFAOYSA-N
XLogP5.90
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.90
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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one (CID 54718874) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one is Cc1cc(C)n2nc(SC3=C(O)CC(CCc4ccc(OC(C)C)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-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is KIHXGLXJTJMMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-17(2)35-22-11-9-20(10-12-22)13-14-28(21-7-5-6-8-21)16-23(33)24(25(34)36-28)37-27-30-26-29-18(3)15-19(4)32(26)31-27/h9-12,15,17,21,33H,5-8,13-14,16H2,1-4H3.
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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 522.67 g/mol, XLogP of 5.90, 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-(4-propan-2-yloxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54718874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).