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

C29H35F4N5O3 — CID 44527867

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527867) has the molecular formula C29H35F4N5O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)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-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527867
• Molecular Formula: C29H35F4N5O3
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.27
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34FN5O.C2HF3O2/c1-19(2)17-24(26(34)29-15-13-21-7-5-4-6-8-21)32-25-18-20(3)31-27(33-25)30-16-14-22-9-11-23(28)12-10-22;3-2(4,5)1(6)7/h4-12,18-19,24H,13-17H2,1-3H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t24-;/m0./s1
• InChIKey: CSUYFQGIKQDBLY-JIDHJSLPSA-N
• XLogP: 5.40
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.40
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]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)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-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44527867) is (2S)-2-[[2-[2-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)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-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is CSUYFQGIKQDBLY-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H34FN5O.C2HF3O2/c1-19(2)17-24(26(34)29-15-13-21-7-5-4-6-8-21)32-25-18-20(3)31-27(33-25)30-16-14-22-9-11-23(28)12-10-22;3-2(4,5)1(6)7/h4-12,18-19,24H,13-17H2,1-3H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t24-;/m0./s1.

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.62 g/mol, XLogP of 5.40, 12 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]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).