3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one

C26H28FN3O3S — CID 24969505

IUPAC3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(O)C#Cc1cc2ncn(-c3ccc(OC4CC5CCC(C4)N5CCCF)cc3)c(=O)c2s1
InChIInChI=1S/C26H28FN3O3S/c1-17(31)3-10-23-15-24-25(34-23)26(32)30(16-28-24)18-6-8-21(9-7-18)33-22-13-19-4-5-20(14-22)29(19)12-2-11-27/h6-9,15-17,19-20,22,31H,2,4-5,11-14H2,1H3
InChIKeyWRQIUFHAOCHEEW-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one

3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 24969505) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID24969505
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(O)C#Cc1cc2ncn(-c3ccc(OC4CC5CCC(C4)N5CCCF)cc3)c(=O)c2s1
InChIInChI=1S/C26H28FN3O3S/c1-17(31)3-10-23-15-24-25(34-23)26(32)30(16-28-24)18-6-8-21(9-7-18)33-22-13-19-4-5-20(14-22)29(19)12-2-11-27/h6-9,15-17,19-20,22,31H,2,4-5,11-14H2,1H3
InChIKeyWRQIUFHAOCHEEW-UHFFFAOYSA-N
XLogP3.91
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
CID 76627193
6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 154556044
6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 143525810
3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one
CID 143525829
3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
CID 24969418
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 71190960
3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
CID 143525450
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methylquinazolin-4-one
CID 172752765
3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 142235321
6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 71173052
3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 24969323
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one (CID 24969505) is 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one is CC(O)C#Cc1cc2ncn(-c3ccc(OC4CC5CCC(C4)N5CCCF)cc3)c(=O)c2s1.
What is the InChIKey of 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WRQIUFHAOCHEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-17(31)3-10-23-15-24-25(34-23)26(32)30(16-28-24)18-6-8-21(9-7-18)33-22-13-19-4-5-20(14-22)29(19)12-2-11-27/h6-9,15-17,19-20,22,31H,2,4-5,11-14H2,1H3.
What are the key properties of 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one?
3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 481.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24969505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).