(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid

C28H33F4N5O4 — CID 44527861

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527861) has the molecular formula C28H33F4N5O4 and a molecular weight of 579.60 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527861
• Molecular Formula: C28H33F4N5O4
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.25
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32FN5O2.C2HF3O2/c1-17(2)15-23(25(33)30-21-9-11-22(34-4)12-10-21)31-24-16-18(3)29-26(32-24)28-14-13-19-5-7-20(27)8-6-19;3-2(4,5)1(6)7/h5-12,16-17,23H,13-15H2,1-4H3,(H,30,33)(H2,28,29,31,32);(H,6,7)/t23-;/m0./s1
• InChIKey: UZUNFHURXNYXHT-BQAIUKQQSA-N
• XLogP: 5.69
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 44527861) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is UZUNFHURXNYXHT-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H32FN5O2.C2HF3O2/c1-17(2)15-23(25(33)30-21-9-11-22(34-4)12-10-21)31-24-16-18(3)29-26(32-24)28-14-13-19-5-7-20(27)8-6-19;3-2(4,5)1(6)7/h5-12,16-17,23H,13-15H2,1-4H3,(H,30,33)(H2,28,29,31,32);(H,6,7)/t23-;/m0./s1.

What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).