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

C22H26FN5O3 — CID 138613499

IUPAC3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)C5)n(C)c(=O)c23)cc1F
InChIInChI=1S/C22H26FN5O3/c1-13-11-22(12-31-13)6-8-28(9-7-22)21-24-19-17(20(29)27(21)2)18(25-26-19)14-4-5-16(30-3)15(23)10-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyCWFKIKUXFIUFPV-ZDUSSCGKSA-N
MW427.48 g/mol
LogP2.87
Rot. Bonds3

About 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-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-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138613499) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-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-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138613499
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)C5)n(C)c(=O)c23)cc1F
InChIInChI=1S/C22H26FN5O3/c1-13-11-22(12-31-13)6-8-28(9-7-22)21-24-19-17(20(29)27(21)2)18(25-26-19)14-4-5-16(30-3)15(23)10-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,25,26)/t13-/m0/s1
InChIKeyCWFKIKUXFIUFPV-ZDUSSCGKSA-N
XLogP2.87
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-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-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138613499) is 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-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-[(3S)-3-methyl-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-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is COc1ccc(-c2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)C5)n(C)c(=O)c23)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is CWFKIKUXFIUFPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-13-11-22(12-31-13)6-8-28(9-7-22)21-24-19-17(20(29)27(21)2)18(25-26-19)14-4-5-16(30-3)15(23)10-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-6-[(3S)-3-methyl-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-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 427.48 g/mol, XLogP of 2.87, 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-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138613499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).