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

C24H29FN8O — CID 138701007

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCCN4CCCC4)c3)c2n1
InChIInChI=1S/C24H29FN8O/c1-3-34-24-28-17(2)21-23(30-24)33(22(29-21)19-11-20(25)14-26-13-19)16-18-12-27-32(15-18)10-6-9-31-7-4-5-8-31/h11-15H,3-10,16H2,1-2H3
InChIKeyWTIQCJBJEIWFJD-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.47
Rot. Bonds9

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

2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine (PubChem CID 138701007) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine
PubChem CID138701007
Molecular FormulaC24H29FN8O
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCCN4CCCC4)c3)c2n1
InChIInChI=1S/C24H29FN8O/c1-3-34-24-28-17(2)21-23(30-24)33(22(29-21)19-11-20(25)14-26-13-19)16-18-12-27-32(15-18)10-6-9-31-7-4-5-8-31/h11-15H,3-10,16H2,1-2H3
InChIKeyWTIQCJBJEIWFJD-UHFFFAOYSA-N
XLogP3.47
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.47
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-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine (CID 138701007) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCCN4CCCC4)c3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine?
The InChIKey is WTIQCJBJEIWFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O/c1-3-34-24-28-17(2)21-23(30-24)33(22(29-21)19-11-20(25)14-26-13-19)16-18-12-27-32(15-18)10-6-9-31-7-4-5-8-31/h11-15H,3-10,16H2,1-2H3.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine has a molecular weight of 464.55 g/mol, XLogP of 3.47, 9 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-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]methyl]purine is sourced from PubChem (CID 138701007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).