2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

C22H16F6N8O2 — CID 117075579

About 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117075579) has the molecular formula C22H16F6N8O2 and a molecular weight of 538.41 g/mol. Its IUPAC name is 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 117075579
• Molecular Formula: C22H16F6N8O2
• Molecular Weight: 538.41 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(Nc2cc(Nc3ccccn3)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H15F3N8.C2HF3O2/c1-12-28-15(13-8-24-11-25-9-13)6-19(29-12)31-18-7-16(14(10-27-18)20(21,22)23)30-17-4-2-3-5-26-17;3-2(4,5)1(6)7/h2-11H,1H3,(H2,26,27,28,29,30,31);(H,6,7)
• InChIKey: YJAIJTGWRDASJE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 138.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117075579) is 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1nc(Nc2cc(Nc3ccccn3)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is YJAIJTGWRDASJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N8.C2HF3O2/c1-12-28-15(13-8-24-11-25-9-13)6-19(29-12)31-18-7-16(14(10-27-18)20(21,22)23)30-17-4-2-3-5-26-17;3-2(4,5)1(6)7/h2-11H,1H3,(H2,26,27,28,29,30,31);(H,6,7).

What are the key properties of 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 538.41 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).