9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

C22H16F3N7O2 — CID 129140105

IUPAC9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OCC(F)(F)F)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H16F3N7O2/c23-22(24,25)13-34-20-16(3-1-8-26-20)18-27-11-17-19(30-18)31(21(33)29-17)12-14-4-6-15(7-5-14)32-10-2-9-28-32/h1-11H,12-13H2,(H,29,33)
InChIKeyWZTFIZQQLDQTHV-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.36
Rot. Bonds6

About 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (PubChem CID 129140105) has the molecular formula C22H16F3N7O2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
PubChem CID129140105
Molecular FormulaC22H16F3N7O2
Molecular Weight467.41 g/mol
Exact Mass467.13
IUPAC Name9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OCC(F)(F)F)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H16F3N7O2/c23-22(24,25)13-34-20-16(3-1-8-26-20)18-27-11-17-19(30-18)31(21(33)29-17)12-14-4-6-15(7-5-14)32-10-2-9-28-32/h1-11H,12-13H2,(H,29,33)
InChIKeyWZTFIZQQLDQTHV-UHFFFAOYSA-N
XLogP3.36
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The IUPAC name of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (CID 129140105) is 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.
What is the SMILES notation for 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The canonical SMILES for 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is O=c1[nH]c2cnc(-c3cccnc3OCC(F)(F)F)nc2n1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The InChIKey is WZTFIZQQLDQTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O2/c23-22(24,25)13-34-20-16(3-1-8-26-20)18-27-11-17-19(30-18)31(21(33)29-17)12-14-4-6-15(7-5-14)32-10-2-9-28-32/h1-11H,12-13H2,(H,29,33).
What are the key properties of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one has a molecular weight of 467.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).