2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine

C23H27FN8O — CID 138700878

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCN4CCCC4)c3)c2n1
InChIInChI=1S/C23H27FN8O/c1-3-33-23-27-16(2)20-22(29-23)32(21(28-20)18-10-19(24)13-25-12-18)15-17-11-26-31(14-17)9-8-30-6-4-5-7-30/h10-14H,3-9,15H2,1-2H3
InChIKeyQIQRIBIWGBCLJS-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.08
Rot. Bonds8

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine (PubChem CID 138700878) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine
PubChem CID138700878
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCN4CCCC4)c3)c2n1
InChIInChI=1S/C23H27FN8O/c1-3-33-23-27-16(2)20-22(29-23)32(21(28-20)18-10-19(24)13-25-12-18)15-17-11-26-31(14-17)9-8-30-6-4-5-7-30/h10-14H,3-9,15H2,1-2H3
InChIKeyQIQRIBIWGBCLJS-UHFFFAOYSA-N
XLogP3.08
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine (CID 138700878) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCN4CCCC4)c3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine?
The InChIKey is QIQRIBIWGBCLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-3-33-23-27-16(2)20-22(29-23)32(21(28-20)18-10-19(24)13-25-12-18)15-17-11-26-31(14-17)9-8-30-6-4-5-7-30/h10-14H,3-9,15H2,1-2H3.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine has a molecular weight of 450.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]purine is sourced from PubChem (CID 138700878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).