4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C25H24F2N8S — CID 59332517

About 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 59332517) has the molecular formula C25H24F2N8S and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 59332517
• Molecular Formula: C25H24F2N8S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: C[C@H](c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)N(C)C
• InChI: InChI=1S/C25H24F2N8S/c1-15(34(2)3)19-13-29-22(27)12-18(19)17-6-4-5-16-11-21(36-24(16)17)23-20(26)14-30-25(32-23)28-7-9-35-10-8-31-33-35/h4-6,8,10-15H,7,9H2,1-3H3,(H,28,30,32)/t15-/m1/s1
• InChIKey: UIELQOQVTUGFEK-OAHLLOKOSA-N
• XLogP: 5.02
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The IUPAC name of 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 59332517) is 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is C[C@H](c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)N(C)C.

What is the InChIKey of 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The InChIKey is UIELQOQVTUGFEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24F2N8S/c1-15(34(2)3)19-13-29-22(27)12-18(19)17-6-4-5-16-11-21(36-24(16)17)23-20(26)14-30-25(32-23)28-7-9-35-10-8-31-33-35/h4-6,8,10-15H,7,9H2,1-3H3,(H,28,30,32)/t15-/m1/s1.

What are the key properties of 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 506.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59332517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).