2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one

C21H17F2N7O3S — CID 66614231

IUPAC2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one
SMILESCS(=O)(=O)CCn1c(=O)[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc21
InChIInChI=1S/C21H17F2N7O3S/c1-34(32,33)7-6-29-16-10-24-19(26-18(16)27-21(29)31)17-14-8-13(22)9-25-20(14)30(28-17)11-12-4-2-3-5-15(12)23/h2-5,8-10H,6-7,11H2,1H3,(H,24,26,27,31)
InChIKeyTWRXISXTKUZQMX-UHFFFAOYSA-N
MW485.48 g/mol
LogP1.90
Rot. Bonds6

About 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one (PubChem CID 66614231) has the molecular formula C21H17F2N7O3S and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one.

Molecular Properties

Compound Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one
PubChem CID66614231
Molecular FormulaC21H17F2N7O3S
Molecular Weight485.48 g/mol
Exact Mass485.11
IUPAC Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one
SMILESCS(=O)(=O)CCn1c(=O)[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc21
InChIInChI=1S/C21H17F2N7O3S/c1-34(32,33)7-6-29-16-10-24-19(26-18(16)27-21(29)31)17-14-8-13(22)9-25-20(14)30(28-17)11-12-4-2-3-5-15(12)23/h2-5,8-10H,6-7,11H2,1H3,(H,24,26,27,31)
InChIKeyTWRXISXTKUZQMX-UHFFFAOYSA-N
XLogP1.90
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one?
The IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one (CID 66614231) is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one.
What is the SMILES notation for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one?
The canonical SMILES for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one is CS(=O)(=O)CCn1c(=O)[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc21.
What is the InChIKey of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one?
The InChIKey is TWRXISXTKUZQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O3S/c1-34(32,33)7-6-29-16-10-24-19(26-18(16)27-21(29)31)17-14-8-13(22)9-25-20(14)30(28-17)11-12-4-2-3-5-15(12)23/h2-5,8-10H,6-7,11H2,1H3,(H,24,26,27,31).
What are the key properties of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one?
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one has a molecular weight of 485.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one is sourced from PubChem (CID 66614231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).