2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one

C23H19FN6O2 — CID 156904895

IUPAC2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3ccccc3OCCF)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H19FN6O2/c24-10-13-32-20-5-2-1-4-18(20)21-25-14-19-22(28-21)29(23(31)27-19)15-16-6-8-17(9-7-16)30-12-3-11-26-30/h1-9,11-12,14H,10,13,15H2,(H,27,31)
InChIKeyVNLKYIPTFPAZPG-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one

2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 156904895) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
PubChem CID156904895
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3ccccc3OCCF)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H19FN6O2/c24-10-13-32-20-5-2-1-4-18(20)21-25-14-19-22(28-21)29(23(31)27-19)15-16-6-8-17(9-7-16)30-12-3-11-26-30/h1-9,11-12,14H,10,13,15H2,(H,27,31)
InChIKeyVNLKYIPTFPAZPG-UHFFFAOYSA-N
XLogP3.37
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (CID 156904895) is 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is O=c1[nH]c2cnc(-c3ccccc3OCCF)nc2n1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is VNLKYIPTFPAZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c24-10-13-32-20-5-2-1-4-18(20)21-25-14-19-22(28-21)29(23(31)27-19)15-16-6-8-17(9-7-16)30-12-3-11-26-30/h1-9,11-12,14H,10,13,15H2,(H,27,31).
What are the key properties of 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 430.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 156904895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).