(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid

C28H34F3N5O5 — CID 44527795

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

(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527795) has the molecular formula C28H34F3N5O5 and a molecular weight of 577.60 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527795
• Molecular Formula: C28H34F3N5O5
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.25
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCOc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N5O3.C2HF3O2/c1-18(2)16-23(25(32)29-20-10-12-21(33-4)13-11-20)30-24-17-19(3)28-26(31-24)27-14-15-34-22-8-6-5-7-9-22;3-2(4,5)1(6)7/h5-13,17-18,23H,14-16H2,1-4H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1
• InChIKey: GDPCWDSJUTXCSY-BQAIUKQQSA-N
• XLogP: 5.38
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (CID 44527795) is (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCOc3ccccc3)n2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is GDPCWDSJUTXCSY-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H33N5O3.C2HF3O2/c1-18(2)16-23(25(32)29-20-10-12-21(33-4)13-11-20)30-24-17-19(3)28-26(31-24)27-14-15-34-22-8-6-5-7-9-22;3-2(4,5)1(6)7/h5-13,17-18,23H,14-16H2,1-4H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1.

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

(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.60 g/mol, XLogP of 5.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).