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

C23H27FN8O2 — CID 138700740

IUPAC2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CN(C)CCO4)c3)c2n1
InChIInChI=1S/C23H27FN8O2/c1-4-33-23-27-15(2)20-22(29-23)32(21(28-20)17-7-18(24)10-25-9-17)12-16-8-26-31(11-16)14-19-13-30(3)5-6-34-19/h7-11,19H,4-6,12-14H2,1-3H3
InChIKeyIWANBQHYPUJWGN-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.31
Rot. Bonds7

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

2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine (PubChem CID 138700740) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine.

Molecular Properties

Compound Name2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine
PubChem CID138700740
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CN(C)CCO4)c3)c2n1
InChIInChI=1S/C23H27FN8O2/c1-4-33-23-27-15(2)20-22(29-23)32(21(28-20)17-7-18(24)10-25-9-17)12-16-8-26-31(11-16)14-19-13-30(3)5-6-34-19/h7-11,19H,4-6,12-14H2,1-3H3
InChIKeyIWANBQHYPUJWGN-UHFFFAOYSA-N
XLogP2.31
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine?
The IUPAC name of 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine (CID 138700740) is 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine.
What is the SMILES notation for 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine?
The canonical SMILES for 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CC4CN(C)CCO4)c3)c2n1.
What is the InChIKey of 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine?
The InChIKey is IWANBQHYPUJWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-4-33-23-27-15(2)20-22(29-23)32(21(28-20)17-7-18(24)10-25-9-17)12-16-8-26-31(11-16)14-19-13-30(3)5-6-34-19/h7-11,19H,4-6,12-14H2,1-3H3.
What are the key properties of 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine?
2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine has a molecular weight of 466.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]methyl]-4-methylmorpholine is sourced from PubChem (CID 138700740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).