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

C27H33N5O3 — CID 54728245

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cncc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1
InChIInChI=1S/C27H33N5O3/c1-4-19-12-20(16-28-15-19)9-10-27(21-7-5-6-8-21)14-23(33)22(25(34)35-27)13-24-30-26-29-17(2)11-18(3)32(26)31-24/h11-12,15-16,21,33H,4-10,13-14H2,1-3H3
InChIKeyXTCSVDSGUHHIRY-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.56
Rot. Bonds7

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(5-ethyl-3-pyridinyl)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-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 54728245) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 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-(5-ethyl-3-pyridinyl)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-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID54728245
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cncc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1
InChIInChI=1S/C27H33N5O3/c1-4-19-12-20(16-28-15-19)9-10-27(21-7-5-6-8-21)14-23(33)22(25(34)35-27)13-24-30-26-29-17(2)11-18(3)32(26)31-24/h11-12,15-16,21,33H,4-10,13-14H2,1-3H3
InChIKeyXTCSVDSGUHHIRY-UHFFFAOYSA-N
XLogP4.56
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(5-ethyl-3-pyridinyl)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-(5-ethyl-3-pyridinyl)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-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 54728245) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(5-ethyl-3-pyridinyl)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-(5-ethyl-3-pyridinyl)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-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one is CCc1cncc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c1.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is XTCSVDSGUHHIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-19-12-20(16-28-15-19)9-10-27(21-7-5-6-8-21)14-23(33)22(25(34)35-27)13-24-30-26-29-17(2)11-18(3)32(26)31-24/h11-12,15-16,21,33H,4-10,13-14H2,1-3H3.
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-(5-ethyl-3-pyridinyl)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-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 475.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 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-(5-ethyl-3-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54728245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).