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

C23H24FN5O3 — CID 156525286

IUPAC3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)c1F
InChIInChI=1S/C23H24FN5O3/c1-28-21(30)18-16(7-6-15-4-3-5-17(31-2)19(15)24)26-27-20(18)25-22(28)29-11-8-23(9-12-29)10-13-32-14-23/h3-5H,8-14H2,1-2H3,(H,26,27)
InChIKeyPUPSAFIOAMCEIK-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.21
Rot. Bonds2

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

3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156525286) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156525286
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)c1F
InChIInChI=1S/C23H24FN5O3/c1-28-21(30)18-16(7-6-15-4-3-5-17(31-2)19(15)24)26-27-20(18)25-22(28)29-11-8-23(9-12-29)10-13-32-14-23/h3-5H,8-14H2,1-2H3,(H,26,27)
InChIKeyPUPSAFIOAMCEIK-UHFFFAOYSA-N
XLogP2.21
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156525286) is 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is COc1cccc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)c1F.
What is the InChIKey of 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PUPSAFIOAMCEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-28-21(30)18-16(7-6-15-4-3-5-17(31-2)19(15)24)26-27-20(18)25-22(28)29-11-8-23(9-12-29)10-13-32-14-23/h3-5H,8-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 437.48 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156525286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).