6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

C21H26F3N5O3S — CID 146671348

IUPAC6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C(=O)CCC(F)(F)F)CC34CCCC4)cnc2n1
InChIInChI=1S/C21H26F3N5O3S/c1-33-18-25-10-14-16(27-18)26-13-29(17(14)31)12-20(32)8-9-28(11-19(20)5-2-3-6-19)15(30)4-7-21(22,23)24/h10,13,32H,2-9,11-12H2,1H3
InChIKeyKCBAYCFWRMTFPA-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.77
Rot. Bonds5

About 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one (PubChem CID 146671348) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
PubChem CID146671348
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Name6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C(=O)CCC(F)(F)F)CC34CCCC4)cnc2n1
InChIInChI=1S/C21H26F3N5O3S/c1-33-18-25-10-14-16(27-18)26-13-29(17(14)31)12-20(32)8-9-28(11-19(20)5-2-3-6-19)15(30)4-7-21(22,23)24/h10,13,32H,2-9,11-12H2,1H3
InChIKeyKCBAYCFWRMTFPA-UHFFFAOYSA-N
XLogP2.77
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one with MolForge

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Related Compounds

US11807646, Example 64
CID 139369813
US11807646, Example 161
CID 139370171
US11807646, Example 163
CID 139375465
US11807646, Example 56
CID 139375558
US11807646, Example 162
CID 139375567
US11807646, Example 160
CID 139375658
US11807646, Example 54
CID 151563822
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-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one
CID 139375466
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

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 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) is 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)CCC(F)(F)F)CC34CCCC4)cnc2n1.
What is the InChIKey of 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is KCBAYCFWRMTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c1-33-18-25-10-14-16(27-18)26-13-29(17(14)31)12-20(32)8-9-28(11-19(20)5-2-3-6-19)15(30)4-7-21(22,23)24/h10,13,32H,2-9,11-12H2,1H3.
What are the key properties of 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 485.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 146671348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).