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

C32H33F4N5O3 — CID 44527851

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527851) has the molecular formula C32H33F4N5O3 and a molecular weight of 611.64 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-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-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527851
• Molecular Formula: C32H33F4N5O3
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.25
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H32FN5O.C2HF3O2/c1-21-8-10-25(11-9-21)20-33-29(37)27(19-24-6-4-3-5-7-24)35-28-18-22(2)34-30(36-28)32-17-16-23-12-14-26(31)15-13-23;3-2(4,5)1(6)7/h3-15,18,27H,16-17,19-20H2,1-2H3,(H,33,37)(H2,32,34,35,36);(H,6,7)/t27-;/m0./s1
• InChIKey: QSFWDRJGGRGVEE-YCBFMBTMSA-N
• XLogP: 5.86
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-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-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527851) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-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-methylphenyl)methyl]-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-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=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-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QSFWDRJGGRGVEE-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H32FN5O.C2HF3O2/c1-21-8-10-25(11-9-21)20-33-29(37)27(19-24-6-4-3-5-7-24)35-28-18-22(2)34-30(36-28)32-17-16-23-12-14-26(31)15-13-23;3-2(4,5)1(6)7/h3-15,18,27H,16-17,19-20H2,1-2H3,(H,33,37)(H2,32,34,35,36);(H,6,7)/t27-;/m0./s1.

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.64 g/mol, XLogP of 5.86, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).