ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate

C20H17FN6O2 — CID 58441989

IUPACethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3cnc(Nc4ccc(F)cc4)nc3n2C)ccn1
InChIInChI=1S/C20H17FN6O2/c1-3-29-19(28)15-10-12(8-9-22-15)17-25-16-11-23-20(26-18(16)27(17)2)24-14-6-4-13(21)5-7-14/h4-11H,3H2,1-2H3,(H,23,24,26)
InChIKeyFWHYCPPXCXIERA-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.48
Rot. Bonds5

About ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate

ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate (PubChem CID 58441989) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate
PubChem CID58441989
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Nameethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3cnc(Nc4ccc(F)cc4)nc3n2C)ccn1
InChIInChI=1S/C20H17FN6O2/c1-3-29-19(28)15-10-12(8-9-22-15)17-25-16-11-23-20(26-18(16)27(17)2)24-14-6-4-13(21)5-7-14/h4-11H,3H2,1-2H3,(H,23,24,26)
InChIKeyFWHYCPPXCXIERA-UHFFFAOYSA-N
XLogP3.48
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate (CID 58441989) is ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate is CCOC(=O)c1cc(-c2nc3cnc(Nc4ccc(F)cc4)nc3n2C)ccn1.
What is the InChIKey of ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate?
The InChIKey is FWHYCPPXCXIERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-3-29-19(28)15-10-12(8-9-22-15)17-25-16-11-23-20(26-18(16)27(17)2)24-14-6-4-13(21)5-7-14/h4-11H,3H2,1-2H3,(H,23,24,26).
What are the key properties of ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate?
ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 58441989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).