3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid

C22H17FN8O3 — CID 90170056

IUPAC3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(n2c(=O)[nH]c3nc(-c4nn(Cc5ccccc5F)c5ncccc45)ncc32)C1
InChIInChI=1S/C22H17FN8O3/c23-15-6-2-1-4-12(15)9-30-20-14(5-3-7-24-20)17(28-30)19-25-8-16-18(26-19)27-21(32)31(16)13-10-29(11-13)22(33)34/h1-8,13H,9-11H2,(H,33,34)(H,25,26,27,32)
InChIKeyNMENWIQVCOQPTB-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.25
Rot. Bonds4

About 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid

3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid (PubChem CID 90170056) has the molecular formula C22H17FN8O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid
PubChem CID90170056
Molecular FormulaC22H17FN8O3
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(n2c(=O)[nH]c3nc(-c4nn(Cc5ccccc5F)c5ncccc45)ncc32)C1
InChIInChI=1S/C22H17FN8O3/c23-15-6-2-1-4-12(15)9-30-20-14(5-3-7-24-20)17(28-30)19-25-8-16-18(26-19)27-21(32)31(16)13-10-29(11-13)22(33)34/h1-8,13H,9-11H2,(H,33,34)(H,25,26,27,32)
InChIKeyNMENWIQVCOQPTB-UHFFFAOYSA-N
XLogP2.25
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one
CID 66614130
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione
CID 56598243
6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one
CID 56928736
7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one
CID 87085208
[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methylpyrimidin-5-yl] hydrogen carbonate
CID 66613961
5-(cyclopropylmethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
CID 137444694
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(hydroxymethyl)-7,9-dihydropurin-8-one
CID 66614260
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137194144
methyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66614167
6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
CID 56847714
2,2,2-trifluoro-1-[3-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]ethanone
CID 134517505
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one
CID 66614231

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid (CID 90170056) is 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid is O=C(O)N1CC(n2c(=O)[nH]c3nc(-c4nn(Cc5ccccc5F)c5ncccc45)ncc32)C1.
What is the InChIKey of 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid?
The InChIKey is NMENWIQVCOQPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O3/c23-15-6-2-1-4-12(15)9-30-20-14(5-3-7-24-20)17(28-30)19-25-8-16-18(26-19)27-21(32)31(16)13-10-29(11-13)22(33)34/h1-8,13H,9-11H2,(H,33,34)(H,25,26,27,32).
What are the key properties of 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid?
3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid has a molecular weight of 460.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-9H-purin-7-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 90170056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).