(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid

C28H40F3N5O4 — CID 44528094

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528094) has the molecular formula C28H40F3N5O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528094
• Molecular Formula: C28H40F3N5O4
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H39N5O2.C2HF3O2/c1-19(2)16-23(25(32)27-14-15-33-22-12-8-5-9-13-22)30-24-17-20(3)29-26(31-24)28-18-21-10-6-4-7-11-21;3-2(4,5)1(6)7/h5,8-9,12-13,17,19,21,23H,4,6-7,10-11,14-16,18H2,1-3H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1
• InChIKey: WYQBELRMDSBUMY-BQAIUKQQSA-N
• XLogP: 5.43
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.43
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-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44528094) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is WYQBELRMDSBUMY-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H39N5O2.C2HF3O2/c1-19(2)16-23(25(32)27-14-15-33-22-12-8-5-9-13-22)30-24-17-20(3)29-26(31-24)28-18-21-10-6-4-7-11-21;3-2(4,5)1(6)7/h5,8-9,12-13,17,19,21,23H,4,6-7,10-11,14-16,18H2,1-3H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1.

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

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.65 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenoxyethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).