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

C27H41N5O3S — CID 151563822

IUPAC2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)n(C)c2n1
InChIInChI=1S/C27H41N5O3S/c1-19(15-20-9-5-4-6-10-20)23(33)31-14-13-27(35,26(17-31)11-7-8-12-26)18-32-24(34)21-16-28-25(36-3)29-22(21)30(32)2/h16,19-20,35H,4-15,17-18H2,1-3H3/t19-,27?/m1/s1
InChIKeyQCZVMBIAKQEVBM-FOEZPWHWSA-N
MW515.72 g/mol
LogP3.98
Rot. Bonds6

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

2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 151563822) has the molecular formula C27H41N5O3S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID151563822
Molecular FormulaC27H41N5O3S
Molecular Weight515.72 g/mol
Exact Mass515.29
IUPAC Name2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)n(C)c2n1
InChIInChI=1S/C27H41N5O3S/c1-19(15-20-9-5-4-6-10-20)23(33)31-14-13-27(35,26(17-31)11-7-8-12-26)18-32-24(34)21-16-28-25(36-3)29-22(21)30(32)2/h16,19-20,35H,4-15,17-18H2,1-3H3/t19-,27?/m1/s1
InChIKeyQCZVMBIAKQEVBM-FOEZPWHWSA-N
XLogP3.98
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-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 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
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
(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-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (CID 151563822) is 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)n(C)c2n1.
What is the InChIKey of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is QCZVMBIAKQEVBM-FOEZPWHWSA-N. The full InChI is InChI=1S/C27H41N5O3S/c1-19(15-20-9-5-4-6-10-20)23(33)31-14-13-27(35,26(17-31)11-7-8-12-26)18-32-24(34)21-16-28-25(36-3)29-22(21)30(32)2/h16,19-20,35H,4-15,17-18H2,1-3H3/t19-,27?/m1/s1.
What are the key properties of 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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 515.72 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-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 151563822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).