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

C24H29FN8O2 — CID 138701031

IUPAC4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCCN4CCOCC4)c3)c2n1
InChIInChI=1S/C24H29FN8O2/c1-3-35-24-28-17(2)21-23(30-24)33(22(29-21)19-11-20(25)14-26-13-19)16-18-12-27-32(15-18)6-4-5-31-7-9-34-10-8-31/h11-15H,3-10,16H2,1-2H3
InChIKeyBTDJSAIUOTWROQ-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.70
Rot. Bonds9

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

4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine (PubChem CID 138701031) has the molecular formula C24H29FN8O2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine
PubChem CID138701031
Molecular FormulaC24H29FN8O2
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Name4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCCN4CCOCC4)c3)c2n1
InChIInChI=1S/C24H29FN8O2/c1-3-35-24-28-17(2)21-23(30-24)33(22(29-21)19-11-20(25)14-26-13-19)16-18-12-27-32(15-18)6-4-5-31-7-9-34-10-8-31/h11-15H,3-10,16H2,1-2H3
InChIKeyBTDJSAIUOTWROQ-UHFFFAOYSA-N
XLogP2.70
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine?
The IUPAC name of 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine (CID 138701031) is 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(CCCN4CCOCC4)c3)c2n1.
What is the InChIKey of 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine?
The InChIKey is BTDJSAIUOTWROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O2/c1-3-35-24-28-17(2)21-23(30-24)33(22(29-21)19-11-20(25)14-26-13-19)16-18-12-27-32(15-18)6-4-5-31-7-9-34-10-8-31/h11-15H,3-10,16H2,1-2H3.
What are the key properties of 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine?
4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine has a molecular weight of 480.55 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurin-9-yl]methyl]pyrazol-1-yl]propyl]morpholine is sourced from PubChem (CID 138701031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).