9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one

C18H19N7O3S — CID 67123779

IUPAC9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one
SMILESCS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(-c4cnn5ccccc45)nc32)C1
InChIInChI=1S/C18H19N7O3S/c1-29(27,28)23-7-4-5-12(11-23)25-17-14(21-18(25)26)10-19-16(22-17)13-9-20-24-8-3-2-6-15(13)24/h2-3,6,8-10,12H,4-5,7,11H2,1H3,(H,21,26)/t12-/m0/s1
InChIKeyUZSHQZWACANCDA-LBPRGKRZSA-N
MW413.46 g/mol
LogP1.03
Rot. Bonds3

About 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one

9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one (PubChem CID 67123779) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one.

Molecular Properties

Compound Name9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one
PubChem CID67123779
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one
SMILESCS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(-c4cnn5ccccc45)nc32)C1
InChIInChI=1S/C18H19N7O3S/c1-29(27,28)23-7-4-5-12(11-23)25-17-14(21-18(25)26)10-19-16(22-17)13-9-20-24-8-3-2-6-15(13)24/h2-3,6,8-10,12H,4-5,7,11H2,1H3,(H,21,26)/t12-/m0/s1
InChIKeyUZSHQZWACANCDA-LBPRGKRZSA-N
XLogP1.03
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123815
3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123574
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
9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one
CID 54767864
3-[8-oxo-9-[(3R)-pyrrolidin-3-yl]-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123546
2-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-9-[(4R)-4-hydroxy-3-oxocyclohexyl]-7H-purin-8-one
CID 144532715
7-(2-oxopropyl)-9-[1-(2-oxopropyl)piperidin-4-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123999
7-methyl-9-(oxan-4-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123670
8-(5-methyl-1H-imidazol-2-yl)-9-(oxan-4-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurine
CID 142765847
9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one
CID 141313318
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113

Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one?
The IUPAC name of 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one (CID 67123779) is 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one.
What is the SMILES notation for 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one?
The canonical SMILES for 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one is CS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(-c4cnn5ccccc45)nc32)C1.
What is the InChIKey of 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one?
The InChIKey is UZSHQZWACANCDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-29(27,28)23-7-4-5-12(11-23)25-17-14(21-18(25)26)10-19-16(22-17)13-9-20-24-8-3-2-6-15(13)24/h2-3,6,8-10,12H,4-5,7,11H2,1H3,(H,21,26)/t12-/m0/s1.
What are the key properties of 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one?
9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one has a molecular weight of 413.46 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one is sourced from PubChem (CID 67123779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).