6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione

C27H31FN4O4 — CID 11179441

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIInChI=1S/C27H31FN4O4/c1-16-12-17(2)32-26(29-16)30-24(31-32)14-20-22(33)15-27(36-25(20)34,19-6-4-5-7-19)11-10-18-8-9-23(35-3)21(28)13-18/h8-9,12-13,19-20H,4-7,10-11,14-15H2,1-3H3
InChIKeyRJWBYTJYYQNHSF-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.13
Rot. Bonds7

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 11179441) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione
PubChem CID11179441
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIInChI=1S/C27H31FN4O4/c1-16-12-17(2)32-26(29-16)30-24(31-32)14-20-22(33)15-27(36-25(20)34,19-6-4-5-7-19)11-10-18-8-9-23(35-3)21(28)13-18/h8-9,12-13,19-20H,4-7,10-11,14-15H2,1-3H3
InChIKeyRJWBYTJYYQNHSF-UHFFFAOYSA-N
XLogP4.13
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 54736488
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-(4-methoxy-3-methylphenyl)ethyl]-3H-pyran-6-one
CID 54736489
Ethyl 2-[3-(4-methoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 1090949
3-Ethyl-1-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]pentan-2-one
CID 137637524
Ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 4179578
6-Cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 11752767
Methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorobenzoate
CID 49871269
2-[4-[[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]methoxy]-2-fluorophenyl]-2-methylpropanenitrile
CID 57477238
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 58762270
6-Cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-ethyl-4-fluorophenyl)ethyl]oxane-2,4-dione
CID 58762291
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 58762313
6-Cyclopentyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-6-[2-(4-ethoxy-3-fluoro-phenyl)-ethyl]-4-hydroxy-5,6-dihydro-pyran-2-one
CID 58762354

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione (CID 11179441) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is RJWBYTJYYQNHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-16-12-17(2)32-26(29-16)30-24(31-32)14-20-22(33)15-27(36-25(20)34,19-6-4-5-7-19)11-10-18-8-9-23(35-3)21(28)13-18/h8-9,12-13,19-20H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 494.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 11179441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).