3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid

C20H17FN6O2 — CID 67166559

IUPAC3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid
SMILESCCc1c(-c2nc3cnc(Nc4ccc(F)cc4)nc3n2C)ccnc1C(=O)O
InChIInChI=1S/C20H17FN6O2/c1-3-13-14(8-9-22-16(13)19(28)29)17-25-15-10-23-20(26-18(15)27(17)2)24-12-6-4-11(21)5-7-12/h4-10H,3H2,1-2H3,(H,28,29)(H,23,24,26)
InChIKeyXIOXQJPCWXSXCG-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.57
Rot. Bonds5

About 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid

3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid (PubChem CID 67166559) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid
PubChem CID67166559
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid
SMILESCCc1c(-c2nc3cnc(Nc4ccc(F)cc4)nc3n2C)ccnc1C(=O)O
InChIInChI=1S/C20H17FN6O2/c1-3-13-14(8-9-22-16(13)19(28)29)17-25-15-10-23-20(26-18(15)27(17)2)24-12-6-4-11(21)5-7-12/h4-10H,3H2,1-2H3,(H,28,29)(H,23,24,26)
InChIKeyXIOXQJPCWXSXCG-UHFFFAOYSA-N
XLogP3.57
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid (CID 67166559) is 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid is CCc1c(-c2nc3cnc(Nc4ccc(F)cc4)nc3n2C)ccnc1C(=O)O.
What is the InChIKey of 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid?
The InChIKey is XIOXQJPCWXSXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-3-13-14(8-9-22-16(13)19(28)29)17-25-15-10-23-20(26-18(15)27(17)2)24-12-6-4-11(21)5-7-12/h4-10H,3H2,1-2H3,(H,28,29)(H,23,24,26).
What are the key properties of 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid?
3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 392.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67166559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).