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

C26H29ClN4O4 — CID 58762206

IUPAC5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1ccc(O)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c1
InChIInChI=1S/C26H29ClN4O4/c1-2-16-7-8-21(32)17(11-16)9-10-26(18-5-3-4-6-18)13-22(33)20(24(34)35-26)12-23-29-25-28-14-19(27)15-31(25)30-23/h7-8,11,14-15,18,32-33H,2-6,9-10,12-13H2,1H3
InChIKeyFHLPPZNPTQQNNN-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.91
Rot. Bonds7

About 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762206) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762206
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1ccc(O)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c1
InChIInChI=1S/C26H29ClN4O4/c1-2-16-7-8-21(32)17(11-16)9-10-26(18-5-3-4-6-18)13-22(33)20(24(34)35-26)12-23-29-25-28-14-19(27)15-31(25)30-23/h7-8,11,14-15,18,32-33H,2-6,9-10,12-13H2,1H3
InChIKeyFHLPPZNPTQQNNN-UHFFFAOYSA-N
XLogP4.91
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762206) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CCc1ccc(O)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c1.
What is the InChIKey of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is FHLPPZNPTQQNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-2-16-7-8-21(32)17(11-16)9-10-26(18-5-3-4-6-18)13-22(33)20(24(34)35-26)12-23-29-25-28-14-19(27)15-31(25)30-23/h7-8,11,14-15,18,32-33H,2-6,9-10,12-13H2,1H3.
What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 497.00 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).