2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine

C26H30FN7O2 — CID 138701084

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCNCC4)cc3OC)c2n1
InChIInChI=1S/C26H30FN7O2/c1-4-36-26-31-16(2)23-25(33-26)34(24(32-23)18-10-20(27)14-29-12-18)15-19-13-30-21(11-22(19)35-3)9-17-5-7-28-8-6-17/h10-14,17,28H,4-9,15H2,1-3H3
InChIKeyAXPXDUSZNDEMMU-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.73
Rot. Bonds8

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine (PubChem CID 138701084) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine
PubChem CID138701084
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCNCC4)cc3OC)c2n1
InChIInChI=1S/C26H30FN7O2/c1-4-36-26-31-16(2)23-25(33-26)34(24(32-23)18-10-20(27)14-29-12-18)15-19-13-30-21(11-22(19)35-3)9-17-5-7-28-8-6-17/h10-14,17,28H,4-9,15H2,1-3H3
InChIKeyAXPXDUSZNDEMMU-UHFFFAOYSA-N
XLogP3.73
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine (CID 138701084) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(CC4CCNCC4)cc3OC)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine?
The InChIKey is AXPXDUSZNDEMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-4-36-26-31-16(2)23-25(33-26)34(24(32-23)18-10-20(27)14-29-12-18)15-19-13-30-21(11-22(19)35-3)9-17-5-7-28-8-6-17/h10-14,17,28H,4-9,15H2,1-3H3.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine has a molecular weight of 491.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-methoxy-6-(piperidin-4-ylmethyl)-3-pyridinyl]methyl]-6-methylpurine is sourced from PubChem (CID 138701084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).