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

C25H20FN5S — CID 127036126

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

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 127036126) has the molecular formula C25H20FN5S and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
• PubChem CID: 127036126
• Molecular Formula: C25H20FN5S
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.14
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C25H20FN5S/c1-15(17-4-3-5-18(10-17)20-7-9-24(26)27-13-20)29-25-12-22(30-16(2)31-25)19-6-8-21-23(11-19)32-14-28-21/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1
• InChIKey: SLSKBXUMSCROAW-HNNXBMFYSA-N
• XLogP: 6.44
• TPSA: 63.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	6.44
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-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 127036126) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(F)nc3)c2)cc(-c2ccc3ncsc3c2)n1.

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

The InChIKey is SLSKBXUMSCROAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20FN5S/c1-15(17-4-3-5-18(10-17)20-7-9-24(26)27-13-20)29-25-12-22(30-16(2)31-25)19-6-8-21-23(11-19)32-14-28-21/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1.

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

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 441.54 g/mol, XLogP of 6.44, 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-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127036126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).