2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine

C25H27FN6O — CID 138700827

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C25H27FN6O/c1-3-33-25-28-17(2)22-24(30-25)32(23(29-22)20-12-21(26)14-27-13-20)16-19-8-6-18(7-9-19)15-31-10-4-5-11-31/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3
InChIKeyUPUTYTIJLJILEZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.38
Rot. Bonds7

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

2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine (PubChem CID 138700827) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine
PubChem CID138700827
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C25H27FN6O/c1-3-33-25-28-17(2)22-24(30-25)32(23(29-22)20-12-21(26)14-27-13-20)16-19-8-6-18(7-9-19)15-31-10-4-5-11-31/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3
InChIKeyUPUTYTIJLJILEZ-UHFFFAOYSA-N
XLogP4.38
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine (CID 138700827) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4CCCC4)cc3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine?
The InChIKey is UPUTYTIJLJILEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-3-33-25-28-17(2)22-24(30-25)32(23(29-22)20-12-21(26)14-27-13-20)16-19-8-6-18(7-9-19)15-31-10-4-5-11-31/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine has a molecular weight of 446.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]purine is sourced from PubChem (CID 138700827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).