(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C31H32F3N5O4 — CID 44527823

About (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527823) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527823
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N5O2.C2HF3O2/c1-21-19-27(34-29(31-21)30-18-17-22-9-5-3-6-10-22)33-26(20-23-11-7-4-8-12-23)28(35)32-24-13-15-25(36-2)16-14-24;3-2(4,5)1(6)7/h3-16,19,26H,17-18,20H2,1-2H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t26-;/m0./s1
• InChIKey: XTUNOXZABJNXCK-SNYZSRNZSA-N
• XLogP: 5.74
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527823) is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is XTUNOXZABJNXCK-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H31N5O2.C2HF3O2/c1-21-19-27(34-29(31-21)30-18-17-22-9-5-3-6-10-22)33-26(20-23-11-7-4-8-12-23)28(35)32-24-13-15-25(36-2)16-14-24;3-2(4,5)1(6)7/h3-16,19,26H,17-18,20H2,1-2H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t26-;/m0./s1.

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

(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 595.62 g/mol, XLogP of 5.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).