6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C21H24FN5O — CID 138613513

IUPAC6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1c(N2CCC3(CCC(F)C3)CC2)nc2n[nH]c(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H24FN5O/c1-26-19(28)16-17(14-5-3-2-4-6-14)24-25-18(16)23-20(26)27-11-9-21(10-12-27)8-7-15(22)13-21/h2-6,15H,7-13H2,1H3,(H,24,25)
InChIKeyBWNVXFSKKDFAPV-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.43
Rot. Bonds2

About 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138613513) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138613513
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1c(N2CCC3(CCC(F)C3)CC2)nc2n[nH]c(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H24FN5O/c1-26-19(28)16-17(14-5-3-2-4-6-14)24-25-18(16)23-20(26)27-11-9-21(10-12-27)8-7-15(22)13-21/h2-6,15H,7-13H2,1H3,(H,24,25)
InChIKeyBWNVXFSKKDFAPV-UHFFFAOYSA-N
XLogP3.43
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138613513) is 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1c(N2CCC3(CCC(F)C3)CC2)nc2n[nH]c(-c3ccccc3)c2c1=O.
What is the InChIKey of 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is BWNVXFSKKDFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-26-19(28)16-17(14-5-3-2-4-6-14)24-25-18(16)23-20(26)27-11-9-21(10-12-27)8-7-15(22)13-21/h2-6,15H,7-13H2,1H3,(H,24,25).
What are the key properties of 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138613513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).