US10703755, Example 40

C25H27FN8O2 — CID 138700848

IUPAC9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOC1=NC(=C2C(=N1)N(C(=N2)C3=CC(=CN=C3)F)CC4=CN=C(C=C4)O[C@@H]5CN6CCC5CC6)N
InChIInChI=1S/C25H27FN8O2/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-9-18(26)12-28-11-17)13-15-3-4-20(29-10-15)36-19-14-33-7-5-16(19)6-8-33/h3-4,9-12,16,19H,2,5-8,13-14H2,1H3,(H2,27,31,32)/t19-/m1/s1
InChIKeyYWOSGUQYWKGYIA-LJQANCHMSA-N
MW490.50 g/mol
LogP2.50
Rot. Bonds7

About US10703755, Example 40

US10703755, Example 40 (PubChem CID 138700848) has the molecular formula C25H27FN8O2 and a molecular weight of 490.50 g/mol. Its IUPAC name is 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound NameUS10703755, Example 40
PubChem CID138700848
Molecular FormulaC25H27FN8O2
Molecular Weight490.50 g/mol
Exact Mass490.22
IUPAC Name9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOC1=NC(=C2C(=N1)N(C(=N2)C3=CC(=CN=C3)F)CC4=CN=C(C=C4)O[C@@H]5CN6CCC5CC6)N
InChIInChI=1S/C25H27FN8O2/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-9-18(26)12-28-11-17)13-15-3-4-20(29-10-15)36-19-14-33-7-5-16(19)6-8-33/h3-4,9-12,16,19H,2,5-8,13-14H2,1H3,(H2,27,31,32)/t19-/m1/s1
InChIKeyYWOSGUQYWKGYIA-LJQANCHMSA-N
XLogP2.50
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity730

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US10703755, Example 40?
The IUPAC name of US10703755, Example 40 (CID 138700848) is 9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for US10703755, Example 40?
The canonical SMILES for US10703755, Example 40 is CCOC1=NC(=C2C(=N1)N(C(=N2)C3=CC(=CN=C3)F)CC4=CN=C(C=C4)O[C@@H]5CN6CCC5CC6)N.
What is the InChIKey of US10703755, Example 40?
The InChIKey is YWOSGUQYWKGYIA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-9-18(26)12-28-11-17)13-15-3-4-20(29-10-15)36-19-14-33-7-5-16(19)6-8-33/h3-4,9-12,16,19H,2,5-8,13-14H2,1H3,(H2,27,31,32)/t19-/m1/s1.
What are the key properties of US10703755, Example 40?
US10703755, Example 40 has a molecular weight of 490.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US10703755, Example 40 is sourced from PubChem (CID 138700848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).