(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid

C27H31F4N5O3 — CID 44527961

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527961) has the molecular formula C27H31F4N5O3 and a molecular weight of 549.57 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527961
• Molecular Formula: C27H31F4N5O3
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.24
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(NCCc2ccc(F)cc2)nc1N[C@@H](CC(C)C)C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30FN5O.C2HF3O2/c1-17(2)15-22(24(32)29-21-7-5-4-6-8-21)30-23-18(3)16-28-25(31-23)27-14-13-19-9-11-20(26)12-10-19;3-2(4,5)1(6)7/h4-12,16-17,22H,13-15H2,1-3H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t22-;/m0./s1
• InChIKey: FNVBTRZGSQTMRO-FTBISJDPSA-N
• XLogP: 5.68
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid (CID 44527961) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid is Cc1cnc(NCCc2ccc(F)cc2)nc1N[C@@H](CC(C)C)C(=O)Nc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is FNVBTRZGSQTMRO-FTBISJDPSA-N. The full InChI is InChI=1S/C25H30FN5O.C2HF3O2/c1-17(2)15-22(24(32)29-21-7-5-4-6-8-21)30-23-18(3)16-28-25(31-23)27-14-13-19-9-11-20(26)12-10-19;3-2(4,5)1(6)7/h4-12,16-17,22H,13-15H2,1-3H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t22-;/m0./s1.

What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.57 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).