(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C31H31F4N5O4 — CID 44527847

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527847) has the molecular formula C31H31F4N5O4 and a molecular weight of 613.61 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527847
• Molecular Formula: C31H31F4N5O4
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.23
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30FN5O2.C2HF3O2/c1-20-18-27(35-29(32-20)31-17-16-21-8-10-23(30)11-9-21)34-26(19-22-6-4-3-5-7-22)28(36)33-24-12-14-25(37-2)15-13-24;3-2(4,5)1(6)7/h3-15,18,26H,16-17,19H2,1-2H3,(H,33,36)(H2,31,32,34,35);(H,6,7)/t26-;/m0./s1
• InChIKey: ZVOUOISCUJJUSU-SNYZSRNZSA-N
• XLogP: 5.88
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	5.88
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)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527847) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;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)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](Cc2ccccc2)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)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZVOUOISCUJJUSU-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H30FN5O2.C2HF3O2/c1-20-18-27(35-29(32-20)31-17-16-21-8-10-23(30)11-9-21)34-26(19-22-6-4-3-5-7-22)28(36)33-24-12-14-25(37-2)15-13-24;3-2(4,5)1(6)7/h3-15,18,26H,16-17,19H2,1-2H3,(H,33,36)(H2,31,32,34,35);(H,6,7)/t26-;/m0./s1.

What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.61 g/mol, XLogP of 5.88, 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)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).