2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

C17H25N5O2S — CID 139369864

IUPAC2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCNCC34CCCC4)n(C)c2n1
InChIInChI=1S/C17H25N5O2S/c1-21-13-12(9-19-15(20-13)25-2)14(23)22(21)11-17(24)7-8-18-10-16(17)5-3-4-6-16/h9,18,24H,3-8,10-11H2,1-2H3
InChIKeyFSHTURUXBOZVLQ-UHFFFAOYSA-N
MW363.49 g/mol
LogP1.14
Rot. Bonds3

About 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139369864) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139369864
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCNCC34CCCC4)n(C)c2n1
InChIInChI=1S/C17H25N5O2S/c1-21-13-12(9-19-15(20-13)25-2)14(23)22(21)11-17(24)7-8-18-10-16(17)5-3-4-6-16/h9,18,24H,3-8,10-11H2,1-2H3
InChIKeyFSHTURUXBOZVLQ-UHFFFAOYSA-N
XLogP1.14
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (CID 139369864) is 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(CC3(O)CCNCC34CCCC4)n(C)c2n1.
What is the InChIKey of 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FSHTURUXBOZVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-21-13-12(9-19-15(20-13)25-2)14(23)22(21)11-17(24)7-8-18-10-16(17)5-3-4-6-16/h9,18,24H,3-8,10-11H2,1-2H3.
What are the key properties of 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 363.49 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139369864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).