N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

C25H21F2N5OS — CID 90001319

IUPACN-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC2CCC1CN2c1ncnc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C25H21F2N5OS/c26-16-3-1-15(2-4-16)22-11-21-23(34-22)24(29-14-28-21)31-12-20-10-9-19(31)13-32(20)25(33)30-18-7-5-17(27)6-8-18/h1-8,11,14,19-20H,9-10,12-13H2,(H,30,33)
InChIKeyBPYUPCDDEWEKKU-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.52
Rot. Bonds3

About N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 90001319) has the molecular formula C25H21F2N5OS and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
PubChem CID90001319
Molecular FormulaC25H21F2N5OS
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC NameN-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC2CCC1CN2c1ncnc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C25H21F2N5OS/c26-16-3-1-15(2-4-16)22-11-21-23(34-22)24(29-14-28-21)31-12-20-10-9-19(31)13-32(20)25(33)30-18-7-5-17(27)6-8-18/h1-8,11,14,19-20H,9-10,12-13H2,(H,30,33)
InChIKeyBPYUPCDDEWEKKU-UHFFFAOYSA-N
XLogP5.52
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (CID 90001319) is N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is O=C(Nc1ccc(F)cc1)N1CC2CCC1CN2c1ncnc2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is BPYUPCDDEWEKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5OS/c26-16-3-1-15(2-4-16)22-11-21-23(34-22)24(29-14-28-21)31-12-20-10-9-19(31)13-32(20)25(33)30-18-7-5-17(27)6-8-18/h1-8,11,14,19-20H,9-10,12-13H2,(H,30,33).
What are the key properties of N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 90001319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).