N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C26H22FN5O — CID 127024374

About N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127024374) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• PubChem CID: 127024374
• Molecular Formula: C26H22FN5O
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.18
• IUPAC Name: N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cncc(-c3ccc(F)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
• InChI: InChI=1S/C26H22FN5O/c1-15-14-33-24-6-4-18(9-22(15)24)23-10-26(32-17(3)31-23)30-16(2)20-8-21(12-28-11-20)19-5-7-25(27)29-13-19/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1
• InChIKey: NGHLLEZPGPCQPS-INIZCTEOSA-N
• XLogP: 6.28
• TPSA: 76.73 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	439.49
LogP ≤ 5	6.28
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 N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127024374) is N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cncc(-c3ccc(F)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.

What is the InChIKey of N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The InChIKey is NGHLLEZPGPCQPS-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-15-14-33-24-6-4-18(9-22(15)24)23-10-26(32-17(3)31-23)30-16(2)20-8-21(12-28-11-20)19-5-7-25(27)29-13-19/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 439.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).