(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid

C30H38F3N5O4 — CID 44527889

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

(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527889) has the molecular formula C30H38F3N5O4 and a molecular weight of 589.66 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527889
• Molecular Formula: C30H38F3N5O4
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.29
• IUPAC Name: (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CCNc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37N5O2.C2HF3O2/c1-20(2)18-24(27(34)29-16-14-22-10-6-5-7-11-22)32-26-19-21(3)31-28(33-26)30-17-15-23-12-8-9-13-25(23)35-4;3-2(4,5)1(6)7/h5-13,19-20,24H,14-18H2,1-4H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t24-;/m0./s1
• InChIKey: GMTZVGUFLYJCQN-JIDHJSLPSA-N
• XLogP: 5.27
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44527889) is (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is COc1ccccc1CCNc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is GMTZVGUFLYJCQN-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H37N5O2.C2HF3O2/c1-20(2)18-24(27(34)29-16-14-22-10-6-5-7-11-22)32-26-19-21(3)31-28(33-26)30-17-15-23-12-8-9-13-25(23)35-4;3-2(4,5)1(6)7/h5-13,19-20,24H,14-18H2,1-4H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t24-;/m0./s1.

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

(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.66 g/mol, XLogP of 5.27, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).