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

C21H28F3N5O3S — CID 154926881

IUPAC2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C(=O)CCC(F)(F)F)CC34CCCC4)n(C)c2n1
InChIInChI=1S/C21H28F3N5O3S/c1-27-16-14(11-25-18(26-16)33-2)17(31)29(27)13-20(32)9-10-28(12-19(20)6-3-4-7-19)15(30)5-8-21(22,23)24/h11,32H,3-10,12-13H2,1-2H3
InChIKeyDMVBVDGSWIAYBO-UHFFFAOYSA-N
MW487.55 g/mol
LogP2.72
Rot. Bonds5

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

2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 154926881) has the molecular formula C21H28F3N5O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-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-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID154926881
Molecular FormulaC21H28F3N5O3S
Molecular Weight487.55 g/mol
Exact Mass487.19
IUPAC Name2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C(=O)CCC(F)(F)F)CC34CCCC4)n(C)c2n1
InChIInChI=1S/C21H28F3N5O3S/c1-27-16-14(11-25-18(26-16)33-2)17(31)29(27)13-20(32)9-10-28(12-19(20)6-3-4-7-19)15(30)5-8-21(22,23)24/h11,32H,3-10,12-13H2,1-2H3
InChIKeyDMVBVDGSWIAYBO-UHFFFAOYSA-N
XLogP2.72
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11807646, Example 64
CID 139369813
US11807646, Example 161
CID 139370171
US11807646, Example 160
CID 139375658
US11807646, Example 54
CID 151563822
US11807646, Example 174
CID 139370461
2-[[10-Hydroxy-7-(4,4,4-trifluoro-2-methylbutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 139369816
6-[[10-Hydroxy-7-(4,4,4-trifluoro-2-methylbutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
CID 139370174
6-[[10-Hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
CID 146671348
(2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one
CID 155754486
2-[(10-Hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 139369864
10-Hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
CID 139369985
6-[(10-Hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
CID 139370111

Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-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-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (CID 154926881) is 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-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-(4,4,4-trifluorobutanoyl)-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-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)CCC(F)(F)F)CC34CCCC4)n(C)c2n1.
What is the InChIKey of 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is DMVBVDGSWIAYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O3S/c1-27-16-14(11-25-18(26-16)33-2)17(31)29(27)13-20(32)9-10-28(12-19(20)6-3-4-7-19)15(30)5-8-21(22,23)24/h11,32H,3-10,12-13H2,1-2H3.
What are the key properties of 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 487.55 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 154926881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).