5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C28H28F2N8S — CID 59272449

About 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 59272449) has the molecular formula C28H28F2N8S and a molecular weight of 546.65 g/mol. Its IUPAC name is 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 59272449
• Molecular Formula: C28H28F2N8S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.21
• IUPAC Name: 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: C[C@@H](c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)N1CCNCC1
• InChI: InChI=1S/C28H28F2N8S/c1-18(37-11-7-31-8-12-37)21-6-5-20(29)16-23(21)22-4-2-3-19-15-25(39-27(19)22)26-24(30)17-33-28(35-26)32-9-13-38-14-10-34-36-38/h2-6,10,14-18,31H,7-9,11-13H2,1H3,(H,32,33,35)/t18-/m0/s1
• InChIKey: NUYSMHOXJOGEKD-SFHVURJKSA-N
• XLogP: 4.97
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 59272449) is 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is C[C@@H](c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)N1CCNCC1.

What is the InChIKey of 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The InChIKey is NUYSMHOXJOGEKD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F2N8S/c1-18(37-11-7-31-8-12-37)21-6-5-20(29)16-23(21)22-4-2-3-19-15-25(39-27(19)22)26-24(30)17-33-28(35-26)32-9-13-38-14-10-34-36-38/h2-6,10,14-18,31H,7-9,11-13H2,1H3,(H,32,33,35)/t18-/m0/s1.

What are the key properties of 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 546.65 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59272449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).