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

C20H18N8O2 — CID 67124097

IUPAC3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(-c4cnn5ccc(C#N)cc45)nc32)C1
InChIInChI=1S/C20H18N8O2/c1-12(29)26-5-2-3-14(11-26)28-19-16(24-20(28)30)10-22-18(25-19)15-9-23-27-6-4-13(8-21)7-17(15)27/h4,6-7,9-10,14H,2-3,5,11H2,1H3,(H,24,30)/t14-/m0/s1
InChIKeyXEGYPNJXSZRAGY-AWEZNQCLSA-N
MW402.42 g/mol
LogP1.49
Rot. Bonds2

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

3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (PubChem CID 67124097) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
PubChem CID67124097
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(-c4cnn5ccc(C#N)cc45)nc32)C1
InChIInChI=1S/C20H18N8O2/c1-12(29)26-5-2-3-14(11-26)28-19-16(24-20(28)30)10-22-18(25-19)15-9-23-27-6-4-13(8-21)7-17(15)27/h4,6-7,9-10,14H,2-3,5,11H2,1H3,(H,24,30)/t14-/m0/s1
InChIKeyXEGYPNJXSZRAGY-AWEZNQCLSA-N
XLogP1.49
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-[8-oxo-9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123574
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
9-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-yl-7H-purin-8-one
CID 67123779
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
2-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-9-[(4R)-4-hydroxy-3-oxocyclohexyl]-7H-purin-8-one
CID 144532715
9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one
CID 54767864
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-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The IUPAC name of 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (CID 67124097) is 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The canonical SMILES for 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is CC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(-c4cnn5ccc(C#N)cc45)nc32)C1.
What is the InChIKey of 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The InChIKey is XEGYPNJXSZRAGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-12(29)26-5-2-3-14(11-26)28-19-16(24-20(28)30)10-22-18(25-19)15-9-23-27-6-4-13(8-21)7-17(15)27/h4,6-7,9-10,14H,2-3,5,11H2,1H3,(H,24,30)/t14-/m0/s1.
What are the key properties of 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile has a molecular weight of 402.42 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is sourced from PubChem (CID 67124097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).