6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C26H22FN5S — CID 123311744

About 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 123311744) has the molecular formula C26H22FN5S and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
• PubChem CID: 123311744
• Molecular Formula: C26H22FN5S
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.16
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(-c3ccc(F)nc3C)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C26H22FN5S/c1-15(18-5-4-6-19(11-18)21-8-10-25(27)29-16(21)2)30-26-13-23(31-17(3)32-26)20-7-9-22-24(12-20)33-14-28-22/h4-15H,1-3H3,(H,30,31,32)
• InChIKey: VFPTUAMMZPHPRC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 63.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 123311744) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccc(F)nc3C)c2)cc(-c2ccc3ncsc3c2)n1.

What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

The InChIKey is VFPTUAMMZPHPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5S/c1-15(18-5-4-6-19(11-18)21-8-10-25(27)29-16(21)2)30-26-13-23(31-17(3)32-26)20-7-9-22-24(12-20)33-14-28-22/h4-15H,1-3H3,(H,30,31,32).

What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 455.56 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123311744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).