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

C23H27FN8O — CID 138701029

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CCN(C)C4)c3)c2n1
InChIInChI=1S/C23H27FN8O/c1-4-33-23-27-15(2)20-22(29-23)32(21(28-20)18-7-19(24)10-25-9-18)14-17-8-26-31(13-17)12-16-5-6-30(3)11-16/h7-10,13,16H,4-6,11-12,14H2,1-3H3
InChIKeyADXQWGTVRPHFOE-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.93
Rot. Bonds7

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

2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine (PubChem CID 138701029) 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-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine
PubChem CID138701029
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CCN(C)C4)c3)c2n1
InChIInChI=1S/C23H27FN8O/c1-4-33-23-27-15(2)20-22(29-23)32(21(28-20)18-7-19(24)10-25-9-18)14-17-8-26-31(13-17)12-16-5-6-30(3)11-16/h7-10,13,16H,4-6,11-12,14H2,1-3H3
InChIKeyADXQWGTVRPHFOE-UHFFFAOYSA-N
XLogP2.93
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.93
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-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine (CID 138701029) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CCN(C)C4)c3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine?
The InChIKey is ADXQWGTVRPHFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-4-33-23-27-15(2)20-22(29-23)32(21(28-20)18-7-19(24)10-25-9-18)14-17-8-26-31(13-17)12-16-5-6-30(3)11-16/h7-10,13,16H,4-6,11-12,14H2,1-3H3.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine has a molecular weight of 450.52 g/mol, XLogP of 2.93, 7 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-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]methyl]purine is sourced from PubChem (CID 138701029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).