tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H28FN3O6S2 — CID 56591455

IUPACtert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12
InChIInChI=1S/C25H28FN3O6S2/c1-25(2,3)35-24(30)29-8-14-10-33-11-15(9-29)21(14)34-23-22-20(27-13-28-23)18(12-36-22)17-6-5-16(7-19(17)26)37(4,31)32/h5-7,12-15,21H,8-11H2,1-4H3
InChIKeyQJBAAZCABXTTEI-UHFFFAOYSA-N
MW549.65 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 56591455) has the molecular formula C25H28FN3O6S2 and a molecular weight of 549.65 g/mol. Its IUPAC name is tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID56591455
Molecular FormulaC25H28FN3O6S2
Molecular Weight549.65 g/mol
Exact Mass549.14
IUPAC Nametert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12
InChIInChI=1S/C25H28FN3O6S2/c1-25(2,3)35-24(30)29-8-14-10-33-11-15(9-29)21(14)34-23-22-20(27-13-28-23)18(12-36-22)17-6-5-16(7-19(17)26)37(4,31)32/h5-7,12-15,21H,8-11H2,1-4H3
InChIKeyQJBAAZCABXTTEI-UHFFFAOYSA-N
XLogP4.16
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 56591455) is tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12.
What is the InChIKey of tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is QJBAAZCABXTTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6S2/c1-25(2,3)35-24(30)29-8-14-10-33-11-15(9-29)21(14)34-23-22-20(27-13-28-23)18(12-36-22)17-6-5-16(7-19(17)26)37(4,31)32/h5-7,12-15,21H,8-11H2,1-4H3.
What are the key properties of tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 56591455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).