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

C24H19F2N7S — CID 59332520

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

4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 59332520) has the molecular formula C24H19F2N7S and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[7-(5-cyclopropyl-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-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 59332520
• Molecular Formula: C24H19F2N7S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.14
• IUPAC Name: 4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: Fc1cc(-c2cccc3cc(-c4nc(NCCn5ccnn5)ncc4F)sc23)c(C2CC2)cn1
• InChI: InChI=1S/C24H19F2N7S/c25-19-13-29-24(27-6-8-33-9-7-30-32-33)31-22(19)20-10-15-2-1-3-16(23(15)34-20)17-11-21(26)28-12-18(17)14-4-5-14/h1-3,7,9-14H,4-6,8H2,(H,27,29,31)
• InChIKey: MMIIUUWHQBGYNR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-cyclopropyl-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-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 59332520) is 4-[7-(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is Fc1cc(-c2cccc3cc(-c4nc(NCCn5ccnn5)ncc4F)sc23)c(C2CC2)cn1.

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

The InChIKey is MMIIUUWHQBGYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7S/c25-19-13-29-24(27-6-8-33-9-7-30-32-33)31-22(19)20-10-15-2-1-3-16(23(15)34-20)17-11-21(26)28-12-18(17)14-4-5-14/h1-3,7,9-14H,4-6,8H2,(H,27,29,31).

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

4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 475.53 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59332520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).