2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H21BrFN5OS — CID 25265033

About 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25265033) has the molecular formula C23H21BrFN5OS and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 25265033
• Molecular Formula: C23H21BrFN5OS
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.06
• IUPAC Name: 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: O=S1CCc2nc(N3CC4CC3CN4c3ccc(Br)cc3)nc(Nc3cccc(F)c3)c21
• InChI: InChI=1S/C23H21BrFN5OS/c24-14-4-6-17(7-5-14)29-12-19-11-18(29)13-30(19)23-27-20-8-9-32(31)21(20)22(28-23)26-16-3-1-2-15(25)10-16/h1-7,10,18-19H,8-9,11-13H2,(H,26,27,28)
• InChIKey: CLPLAKTUKJQWCZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25265033) is 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CC4CC3CN4c3ccc(Br)cc3)nc(Nc3cccc(F)c3)c21.

What is the InChIKey of 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is CLPLAKTUKJQWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5OS/c24-14-4-6-17(7-5-14)29-12-19-11-18(29)13-30(19)23-27-20-8-9-32(31)21(20)22(28-23)26-16-3-1-2-15(25)10-16/h1-7,10,18-19H,8-9,11-13H2,(H,26,27,28).

What are the key properties of 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 514.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).