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

C18H16N8O — CID 67123682

IUPAC3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCn1c(=O)n([C@H]2CCNC2)c2nc(-c3cnn4ccc(C#N)cc34)ncc21
InChIInChI=1S/C18H16N8O/c1-24-15-10-21-16(13-9-22-25-5-3-11(7-19)6-14(13)25)23-17(15)26(18(24)27)12-2-4-20-8-12/h3,5-6,9-10,12,20H,2,4,8H2,1H3/t12-/m0/s1
InChIKeyNXNGFONYAAIEEB-LBPRGKRZSA-N
MW360.38 g/mol
LogP0.85
Rot. Bonds2

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

3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (PubChem CID 67123682) has the molecular formula C18H16N8O and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
PubChem CID67123682
Molecular FormulaC18H16N8O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCn1c(=O)n([C@H]2CCNC2)c2nc(-c3cnn4ccc(C#N)cc34)ncc21
InChIInChI=1S/C18H16N8O/c1-24-15-10-21-16(13-9-22-25-5-3-11(7-19)6-14(13)25)23-17(15)26(18(24)27)12-2-4-20-8-12/h3,5-6,9-10,12,20H,2,4,8H2,1H3/t12-/m0/s1
InChIKeyNXNGFONYAAIEEB-LBPRGKRZSA-N
XLogP0.85
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[8-oxo-9-[(3R)-pyrrolidin-3-yl]-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123546
7-methyl-9-(oxan-4-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123670
3-[9-[(1R,3R)-3-hydroxycyclohexyl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123912
3-[9-[(3S)-1-acetylpiperidin-3-yl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67124097
3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123617
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
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-(8-fluoro-3,4-dihydro-2H-chromen-2-yl)-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123718
(2R)-2-[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]-N-(2-hydroxyethyl)propanamide
CID 67123510
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
CID 146273873
1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one
CID 162422973

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The IUPAC name of 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (CID 67123682) is 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The canonical SMILES for 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is Cn1c(=O)n([C@H]2CCNC2)c2nc(-c3cnn4ccc(C#N)cc34)ncc21.
What is the InChIKey of 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The InChIKey is NXNGFONYAAIEEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N8O/c1-24-15-10-21-16(13-9-22-25-5-3-11(7-19)6-14(13)25)23-17(15)26(18(24)27)12-2-4-20-8-12/h3,5-6,9-10,12,20H,2,4,8H2,1H3/t12-/m0/s1.
What are the key properties of 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile has a molecular weight of 360.38 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is sourced from PubChem (CID 67123682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).