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

C23H27FN8O2 — CID 138700824

IUPAC4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCN4CCOCC4)c3)c2n1
InChIInChI=1S/C23H27FN8O2/c1-3-34-23-27-16(2)20-22(29-23)32(21(28-20)18-10-19(24)13-25-12-18)15-17-11-26-31(14-17)5-4-30-6-8-33-9-7-30/h10-14H,3-9,15H2,1-2H3
InChIKeyVKIANPSHIMNXPN-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.31
Rot. Bonds8

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

4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 138700824) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine
PubChem CID138700824
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCN4CCOCC4)c3)c2n1
InChIInChI=1S/C23H27FN8O2/c1-3-34-23-27-16(2)20-22(29-23)32(21(28-20)18-10-19(24)13-25-12-18)15-17-11-26-31(14-17)5-4-30-6-8-33-9-7-30/h10-14H,3-9,15H2,1-2H3
InChIKeyVKIANPSHIMNXPN-UHFFFAOYSA-N
XLogP2.31
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
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 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine (CID 138700824) is 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCN4CCOCC4)c3)c2n1.
What is the InChIKey of 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is VKIANPSHIMNXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-3-34-23-27-16(2)20-22(29-23)32(21(28-20)18-10-19(24)13-25-12-18)15-17-11-26-31(14-17)5-4-30-6-8-33-9-7-30/h10-14H,3-9,15H2,1-2H3.
What are the key properties of 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 466.52 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 138700824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).