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

C30H35N5O3 — CID 54728243

IUPAC2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CC#N
InChIInChI=1S/C30H35N5O3/c1-4-22-16-21(9-10-23(22)12-14-31)11-13-30(24-7-5-6-8-24)18-26(36)25(28(37)38-30)17-27-33-29-32-19(2)15-20(3)35(29)34-27/h9-10,15-16,24,36H,4-8,11-13,17-18H2,1-3H3
InChIKeyHMVIHGQPQGJBSD-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.23
Rot. Bonds8

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

2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile (PubChem CID 54728243) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile
PubChem CID54728243
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CC#N
InChIInChI=1S/C30H35N5O3/c1-4-22-16-21(9-10-23(22)12-14-31)11-13-30(24-7-5-6-8-24)18-26(36)25(28(37)38-30)17-27-33-29-32-19(2)15-20(3)35(29)34-27/h9-10,15-16,24,36H,4-8,11-13,17-18H2,1-3H3
InChIKeyHMVIHGQPQGJBSD-UHFFFAOYSA-N
XLogP5.23
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile (CID 54728243) is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile is CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CC#N.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile?
The InChIKey is HMVIHGQPQGJBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-4-22-16-21(9-10-23(22)12-14-31)11-13-30(24-7-5-6-8-24)18-26(36)25(28(37)38-30)17-27-33-29-32-19(2)15-20(3)35(29)34-27/h9-10,15-16,24,36H,4-8,11-13,17-18H2,1-3H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile?
2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile has a molecular weight of 513.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-ethylphenyl]acetonitrile is sourced from PubChem (CID 54728243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).