2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine

C28H31FN8O2 — CID 138700786

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C4COC4)cc3)c2n1
InChIInChI=1S/C28H31FN8O2/c1-2-39-28-33-25(30)24-27(34-28)37(26(32-24)19-7-20(29)10-31-9-19)12-18-5-3-17(4-6-18)11-35-13-22-8-21(35)14-36(22)23-15-38-16-23/h3-7,9-10,21-23H,2,8,11-16H2,1H3,(H2,30,33,34)/t21-,22-/m0/s1
InChIKeyKQJJALVZBDSEJR-VXKWHMMOSA-N
MW530.61 g/mol
LogP2.71
Rot. Bonds8

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine (PubChem CID 138700786) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
PubChem CID138700786
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C4COC4)cc3)c2n1
InChIInChI=1S/C28H31FN8O2/c1-2-39-28-33-25(30)24-27(34-28)37(26(32-24)19-7-20(29)10-31-9-19)12-18-5-3-17(4-6-18)11-35-13-22-8-21(35)14-36(22)23-15-38-16-23/h3-7,9-10,21-23H,2,8,11-16H2,1H3,(H2,30,33,34)/t21-,22-/m0/s1
InChIKeyKQJJALVZBDSEJR-VXKWHMMOSA-N
XLogP2.71
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine (CID 138700786) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C4COC4)cc3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine?
The InChIKey is KQJJALVZBDSEJR-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-2-39-28-33-25(30)24-27(34-28)37(26(32-24)19-7-20(29)10-31-9-19)12-18-5-3-17(4-6-18)11-35-13-22-8-21(35)14-36(22)23-15-38-16-23/h3-7,9-10,21-23H,2,8,11-16H2,1H3,(H2,30,33,34)/t21-,22-/m0/s1.
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine has a molecular weight of 530.61 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine is sourced from PubChem (CID 138700786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).