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

C28H25ClN4O — CID 127035205

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

N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127035205) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• PubChem CID: 127035205
• Molecular Formula: C28H25ClN4O
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3cnc(Cl)c(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
• InChI: InChI=1S/C28H25ClN4O/c1-16-10-23(14-30-28(16)29)21-7-5-6-20(11-21)18(3)31-27-13-25(32-19(4)33-27)22-8-9-26-24(12-22)17(2)15-34-26/h5-15,18H,1-4H3,(H,31,32,33)/t18-/m0/s1
• InChIKey: PDSKVLAVPQEOSX-SFHVURJKSA-N
• XLogP: 7.70
• TPSA: 63.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127035205) is N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

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

The canonical SMILES for N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(Cl)c(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.

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

The InChIKey is PDSKVLAVPQEOSX-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25ClN4O/c1-16-10-23(14-30-28(16)29)21-7-5-6-20(11-21)18(3)31-27-13-25(32-19(4)33-27)22-8-9-26-24(12-22)17(2)15-34-26/h5-15,18H,1-4H3,(H,31,32,33)/t18-/m0/s1.

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

N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 468.99 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127035205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).