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

C21H24FN5O3 — CID 138613560

IUPAC3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)cc1F
InChIInChI=1S/C21H24FN5O3/c1-26-19(28)16-17(13-3-4-15(29-2)14(22)11-13)24-25-18(16)23-20(26)27-8-5-21(6-9-27)7-10-30-12-21/h3-4,11H,5-10,12H2,1-2H3,(H,24,25)
InChIKeyBJQCJZUKGLDNDK-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.48
Rot. Bonds3

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

3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138613560) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138613560
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)cc1F
InChIInChI=1S/C21H24FN5O3/c1-26-19(28)16-17(13-3-4-15(29-2)14(22)11-13)24-25-18(16)23-20(26)27-8-5-21(6-9-27)7-10-30-12-21/h3-4,11H,5-10,12H2,1-2H3,(H,24,25)
InChIKeyBJQCJZUKGLDNDK-UHFFFAOYSA-N
XLogP2.48
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138613560) is 3-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is COc1ccc(-c2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is BJQCJZUKGLDNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-26-19(28)16-17(13-3-4-15(29-2)14(22)11-13)24-25-18(16)23-20(26)27-8-5-21(6-9-27)7-10-30-12-21/h3-4,11H,5-10,12H2,1-2H3,(H,24,25).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(3-fluoro-4-methoxyphenyl)-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 413.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-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 138613560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).