7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one

C18H19N7O3S — CID 67123815

IUPAC7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
SMILESCn1c(=O)n(C2CCN(S(C)(=O)=O)C2)c2nc(-c3cnn4ccccc34)ncc21
InChIInChI=1S/C18H19N7O3S/c1-22-15-10-19-16(13-9-20-24-7-4-3-5-14(13)24)21-17(15)25(18(22)26)12-6-8-23(11-12)29(2,27)28/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyMZPXYTQSHXQZIS-UHFFFAOYSA-N
MW413.46 g/mol
LogP0.65
Rot. Bonds3

About 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one

7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one (PubChem CID 67123815) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one.

Molecular Properties

Compound Name7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
PubChem CID67123815
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
SMILESCn1c(=O)n(C2CCN(S(C)(=O)=O)C2)c2nc(-c3cnn4ccccc34)ncc21
InChIInChI=1S/C18H19N7O3S/c1-22-15-10-19-16(13-9-20-24-7-4-3-5-14(13)24)21-17(15)25(18(22)26)12-6-8-23(11-12)29(2,27)28/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyMZPXYTQSHXQZIS-UHFFFAOYSA-N
XLogP0.65
TPSA107.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one?
The IUPAC name of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one (CID 67123815) is 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one.
What is the SMILES notation for 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one?
The canonical SMILES for 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one is Cn1c(=O)n(C2CCN(S(C)(=O)=O)C2)c2nc(-c3cnn4ccccc34)ncc21.
What is the InChIKey of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one?
The InChIKey is MZPXYTQSHXQZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-22-15-10-19-16(13-9-20-24-7-4-3-5-14(13)24)21-17(15)25(18(22)26)12-6-8-23(11-12)29(2,27)28/h3-5,7,9-10,12H,6,8,11H2,1-2H3.
What are the key properties of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one?
7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one has a molecular weight of 413.46 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one is sourced from PubChem (CID 67123815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).