N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C₂₅H₂₁F₃N₄O₅S — CID 117073443

About N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117073443) has the molecular formula C₂₅H₂₁F₃N₄O₅S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117073443
• Molecular Formula: C₂₅H₂₁F₃N₄O₅S
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.12
• IUPAC Name: N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)nc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H20N4O3S.C2HF3O2/c1-30-19-8-3-16(4-9-19)18-7-12-22(25-15-18)27-23-24-14-13-21(26-23)17-5-10-20(11-6-17)31(2,28)29;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,25,26,27);(H,6,7)
• InChIKey: OQYCAYJJMKVSDA-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117073443) is N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)nc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is OQYCAYJJMKVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S.C2HF3O2/c1-30-19-8-3-16(4-9-19)18-7-12-22(25-15-18)27-23-24-14-13-21(26-23)17-5-10-20(11-6-17)31(2,28)29;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,25,26,27);(H,6,7).

What are the key properties of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 546.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117073443 — identifiers, structure, computed properties (public domain)

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