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

C31H40N4O4 — CID 58762759

IUPAC2-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
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1OC(C)C
InChIInChI=1S/C31H40N4O4/c1-6-23-16-22(11-12-27(23)38-19(2)3)13-14-31(24-9-7-8-10-24)18-26(36)25(29(37)39-31)17-28-33-30-32-20(4)15-21(5)35(30)34-28/h11-12,15-16,19,24,36H,6-10,13-14,17-18H2,1-5H3
InChIKeyZRPBQLNJZRZWSQ-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.95
Rot. Bonds9

About 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

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 (PubChem CID 58762759) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 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-(3-ethyl-4-propan-2-yloxyphenyl)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-(3-ethyl-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762759
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name2-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
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1OC(C)C
InChIInChI=1S/C31H40N4O4/c1-6-23-16-22(11-12-27(23)38-19(2)3)13-14-31(24-9-7-8-10-24)18-26(36)25(29(37)39-31)17-28-33-30-32-20(4)15-21(5)35(30)34-28/h11-12,15-16,19,24,36H,6-10,13-14,17-18H2,1-5H3
InChIKeyZRPBQLNJZRZWSQ-UHFFFAOYSA-N
XLogP5.95
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.95
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-(3-ethyl-4-propan-2-yloxyphenyl)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-(3-ethyl-4-propan-2-yloxyphenyl)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-(3-ethyl-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762759) is 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.
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-(3-ethyl-4-propan-2-yloxyphenyl)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-(3-ethyl-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1OC(C)C.
What is the InChIKey of 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?
The InChIKey is ZRPBQLNJZRZWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-6-23-16-22(11-12-27(23)38-19(2)3)13-14-31(24-9-7-8-10-24)18-26(36)25(29(37)39-31)17-28-33-30-32-20(4)15-21(5)35(30)34-28/h11-12,15-16,19,24,36H,6-10,13-14,17-18H2,1-5H3.
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-(3-ethyl-4-propan-2-yloxyphenyl)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-(3-ethyl-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 532.69 g/mol, XLogP of 5.95, 9 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-(3-ethyl-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).