5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine

C20H15F4N5S — CID 89054506

About 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine

5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine (PubChem CID 89054506) has the molecular formula C20H15F4N5S and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine
• PubChem CID: 89054506
• Molecular Formula: C20H15F4N5S
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.10
• IUPAC Name: 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine
• SMILES: Fc1cc2cc(-c3cnc(NCCCc4cnc(C(F)(F)F)nc4)s3)ccc2cn1
• InChI: InChI=1S/C20H15F4N5S/c21-17-7-15-6-13(3-4-14(15)10-26-17)16-11-29-19(30-16)25-5-1-2-12-8-27-18(28-9-12)20(22,23)24/h3-4,6-11H,1-2,5H2,(H,25,29)
• InChIKey: FMTICZYCHPOARB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 63.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?

The IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine (CID 89054506) is 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine is Fc1cc2cc(-c3cnc(NCCCc4cnc(C(F)(F)F)nc4)s3)ccc2cn1.

What is the InChIKey of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?

The InChIKey is FMTICZYCHPOARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5S/c21-17-7-15-6-13(3-4-14(15)10-26-17)16-11-29-19(30-16)25-5-1-2-12-8-27-18(28-9-12)20(22,23)24/h3-4,6-11H,1-2,5H2,(H,25,29).

What are the key properties of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?

5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine has a molecular weight of 433.43 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 89054506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).