2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one

C22H14F2N6O3 — CID 129139668

IUPAC2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccc4c3OC(F)(F)O4)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H14F2N6O3/c23-22(24)32-17-4-1-3-15(18(17)33-22)19-25-11-16-20(28-19)29(21(31)27-16)12-13-5-7-14(8-6-13)30-10-2-9-26-30/h1-11H,12H2,(H,27,31)
InChIKeyVAIAFQWANGXVOA-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.34
Rot. Bonds4

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

2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 129139668) has the molecular formula C22H14F2N6O3 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
PubChem CID129139668
Molecular FormulaC22H14F2N6O3
Molecular Weight448.39 g/mol
Exact Mass448.11
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccc4c3OC(F)(F)O4)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H14F2N6O3/c23-22(24)32-17-4-1-3-15(18(17)33-22)19-25-11-16-20(28-19)29(21(31)27-16)12-13-5-7-14(8-6-13)30-10-2-9-26-30/h1-11H,12H2,(H,27,31)
InChIKeyVAIAFQWANGXVOA-UHFFFAOYSA-N
XLogP3.34
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (CID 129139668) is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is O=c1[nH]c2cnc(-c3cccc4c3OC(F)(F)O4)nc2n1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is VAIAFQWANGXVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6O3/c23-22(24)32-17-4-1-3-15(18(17)33-22)19-25-11-16-20(28-19)29(21(31)27-16)12-13-5-7-14(8-6-13)30-10-2-9-26-30/h1-11H,12H2,(H,27,31).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 448.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 129139668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).