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

C26H31F4N5O3S — CID 44527863

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527863) has the molecular formula C26H31F4N5O3S and a molecular weight of 569.63 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527863
• Molecular Formula: C26H31F4N5O3S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.21
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30FN5OS.C2HF3O2/c1-16(2)13-21(23(31)27-15-20-5-4-12-32-20)29-22-14-17(3)28-24(30-22)26-11-10-18-6-8-19(25)9-7-18;3-2(4,5)1(6)7/h4-9,12,14,16,21H,10-11,13,15H2,1-3H3,(H,27,31)(H2,26,28,29,30);(H,6,7)/t21-;/m0./s1
• InChIKey: QJYPYORHAQHURZ-BOXHHOBZSA-N
• XLogP: 5.42
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44527863) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)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-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QJYPYORHAQHURZ-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H30FN5OS.C2HF3O2/c1-16(2)13-21(23(31)27-15-20-5-4-12-32-20)29-22-14-17(3)28-24(30-22)26-11-10-18-6-8-19(25)9-7-18;3-2(4,5)1(6)7/h4-9,12,14,16,21H,10-11,13,15H2,1-3H3,(H,27,31)(H2,26,28,29,30);(H,6,7)/t21-;/m0./s1.

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

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.63 g/mol, XLogP of 5.42, 11 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-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).