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

C32H34F3N5O4 — CID 44528032

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

(2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528032) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528032
• Molecular Formula: C32H34F3N5O4
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.26
• IUPAC Name: (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NCCOc3ccccc3)n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33N5O2.C2HF3O2/c1-22-10-9-13-25(18-22)21-32-30-33-23(2)19-28(35-30)34-27(20-24-11-5-3-6-12-24)29(36)31-16-17-37-26-14-7-4-8-15-26;3-2(4,5)1(6)7/h3-15,18-19,27H,16-17,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
• InChIKey: MRFKLORHGQRRGO-YCBFMBTMSA-N
• XLogP: 5.56
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528032) is (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NCCOc3ccccc3)n2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is MRFKLORHGQRRGO-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H33N5O2.C2HF3O2/c1-22-10-9-13-25(18-22)21-32-30-33-23(2)19-28(35-30)34-27(20-24-11-5-3-6-12-24)29(36)31-16-17-37-26-14-7-4-8-15-26;3-2(4,5)1(6)7/h3-15,18-19,27H,16-17,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1.

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

(2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.65 g/mol, XLogP of 5.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).