(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid

C27H39F4N5O4 — CID 44527992

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527992) has the molecular formula C27H39F4N5O4 and a molecular weight of 573.63 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527992
• Molecular Formula: C27H39F4N5O4
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.29
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](CC(C)C)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H38FN5O2.C2HF3O2/c1-17(2)15-22(24(32)27-12-6-14-33-18(3)4)30-23-16-19(5)29-25(31-23)28-13-11-20-7-9-21(26)10-8-20;3-2(4,5)1(6)7/h7-10,16-18,22H,6,11-15H2,1-5H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t22-;/m0./s1
• InChIKey: ZMBLUSFIKLODMI-FTBISJDPSA-N
• XLogP: 4.97
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	4.97
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-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44527992) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZMBLUSFIKLODMI-FTBISJDPSA-N. The full InChI is InChI=1S/C25H38FN5O2.C2HF3O2/c1-17(2)15-22(24(32)27-12-6-14-33-18(3)4)30-23-16-19(5)29-25(31-23)28-13-11-20-7-9-21(26)10-8-20;3-2(4,5)1(6)7/h7-10,16-18,22H,6,11-15H2,1-5H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t22-;/m0./s1.

What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.63 g/mol, XLogP of 4.97, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).