3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile

C21H22N8O3S — CID 67123574

IUPAC3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCCCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc(-c4cnn5ccc(C#N)cc45)nc32)C1
InChIInChI=1S/C21H22N8O3S/c1-2-8-33(31,32)27-6-3-4-15(13-27)29-20-17(25-21(29)30)12-23-19(26-20)16-11-24-28-7-5-14(10-22)9-18(16)28/h5,7,9,11-12,15H,2-4,6,8,13H2,1H3,(H,25,30)
InChIKeyZRHFFXGUTJBZGC-UHFFFAOYSA-N
MW466.53 g/mol
LogP1.68
Rot. Bonds5

About 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile

3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (PubChem CID 67123574) has the molecular formula C21H22N8O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
PubChem CID67123574
Molecular FormulaC21H22N8O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCCCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc(-c4cnn5ccc(C#N)cc45)nc32)C1
InChIInChI=1S/C21H22N8O3S/c1-2-8-33(31,32)27-6-3-4-15(13-27)29-20-17(25-21(29)30)12-23-19(26-20)16-11-24-28-7-5-14(10-22)9-18(16)28/h5,7,9,11-12,15H,2-4,6,8,13H2,1H3,(H,25,30)
InChIKeyZRHFFXGUTJBZGC-UHFFFAOYSA-N
XLogP1.68
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67124097
3-[9-[(1R,3R)-3-hydroxycyclohexyl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123912
3-[8-oxo-9-[(3R)-pyrrolidin-3-yl]-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123546
9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one
CID 67123779
3-[9-(8-fluoro-3,4-dihydro-2H-chromen-2-yl)-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123718
3-(2-oxo-3-piperidin-3-yl-1H-imidazo[4,5-b]pyridin-5-yl)pyrazolo[1,5-a]pyridine-5-carbonitrile;hydrochloride
CID 67123800
(2R)-2-[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]-N-(2-hydroxyethyl)propanamide
CID 67123510
3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123682
9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one
CID 54767864
7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123815
butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 142790961
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346

Frequently Asked Questions

What is the IUPAC name of 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The IUPAC name of 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (CID 67123574) is 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The canonical SMILES for 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is CCCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc(-c4cnn5ccc(C#N)cc45)nc32)C1.
What is the InChIKey of 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The InChIKey is ZRHFFXGUTJBZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S/c1-2-8-33(31,32)27-6-3-4-15(13-27)29-20-17(25-21(29)30)12-23-19(26-20)16-11-24-28-7-5-14(10-22)9-18(16)28/h5,7,9,11-12,15H,2-4,6,8,13H2,1H3,(H,25,30).
What are the key properties of 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile has a molecular weight of 466.53 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is sourced from PubChem (CID 67123574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).