2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C23H19FN6O5 — CID 55484205

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccc(F)cc3)cc(C(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)c12
InChIInChI=1S/C23H19FN6O5/c1-12-17-15(10-16(26-20(17)35-27-12)13-4-6-14(24)7-5-13)22(32)34-9-8-30-11-25-19-18(30)21(31)29(3)23(33)28(19)2/h4-7,10-11H,8-9H2,1-3H3
InChIKeyUXMSFBTWRYAWDI-UHFFFAOYSA-N
MW478.44 g/mol
LogP1.94
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55484205) has the molecular formula C23H19FN6O5 and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55484205
Molecular FormulaC23H19FN6O5
Molecular Weight478.44 g/mol
Exact Mass478.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccc(F)cc3)cc(C(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)c12
InChIInChI=1S/C23H19FN6O5/c1-12-17-15(10-16(26-20(17)35-27-12)13-4-6-14(24)7-5-13)22(32)34-9-8-30-11-25-19-18(30)21(31)29(3)23(33)28(19)2/h4-7,10-11H,8-9H2,1-3H3
InChIKeyUXMSFBTWRYAWDI-UHFFFAOYSA-N
XLogP1.94
TPSA127.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681871
(2-oxo-2-propan-2-yloxyethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35733259
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35834578
(2-oxo-2-piperidin-1-ylethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681866
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682115
[2-(4-methylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485173
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484200
[2-(4-ethoxyphenyl)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682053
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55484205) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)c12.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is UXMSFBTWRYAWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O5/c1-12-17-15(10-16(26-20(17)35-27-12)13-4-6-14(24)7-5-13)22(32)34-9-8-30-11-25-19-18(30)21(31)29(3)23(33)28(19)2/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 478.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).