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

C31H31F4N5O4 — CID 44527787

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527787) has the molecular formula C31H31F4N5O4 and a molecular weight of 613.61 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527787
• Molecular Formula: C31H31F4N5O4
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.23
• IUPAC Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30FN5O2.C2HF3O2/c1-21-17-27(35-29(33-21)31-15-16-37-25-13-6-3-7-14-25)34-26(19-22-9-4-2-5-10-22)28(36)32-20-23-11-8-12-24(30)18-23;3-2(4,5)1(6)7/h2-14,17-18,26H,15-16,19-20H2,1H3,(H,32,36)(H2,31,33,34,35);(H,6,7)/t26-;/m0./s1
• InChIKey: ARHISFSOCPMLDI-SNYZSRNZSA-N
• XLogP: 5.39
• 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	613.61
LogP ≤ 5	5.39
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)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527787) is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCOc2ccccc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is ARHISFSOCPMLDI-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H30FN5O2.C2HF3O2/c1-21-17-27(35-29(33-21)31-15-16-37-25-13-6-3-7-14-25)34-26(19-22-9-4-2-5-10-22)28(36)32-20-23-11-8-12-24(30)18-23;3-2(4,5)1(6)7/h2-14,17-18,26H,15-16,19-20H2,1H3,(H,32,36)(H2,31,33,34,35);(H,6,7)/t26-;/m0./s1.

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.61 g/mol, XLogP of 5.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).