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

C24H28F3N5O3S — CID 44527754

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

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527754) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527754
• Molecular Formula: C24H28F3N5O3S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.19
• IUPAC Name: (2S)-2-[(2-anilino-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(Nc2ccccc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5OS.C2HF3O2/c1-15(2)12-19(21(28)23-14-18-10-7-11-29-18)26-20-13-16(3)24-22(27-20)25-17-8-5-4-6-9-17;3-2(4,5)1(6)7/h4-11,13,15,19H,12,14H2,1-3H3,(H,23,28)(H2,24,25,26,27);(H,6,7)/t19-;/m0./s1
• InChIKey: PBUWTUBYQVVNNG-FYZYNONXSA-N
• XLogP: 5.37
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44527754) is (2S)-2-[(2-anilino-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-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[(2-anilino-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(Nc2ccccc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is PBUWTUBYQVVNNG-FYZYNONXSA-N. The full InChI is InChI=1S/C22H27N5OS.C2HF3O2/c1-15(2)12-19(21(28)23-14-18-10-7-11-29-18)26-20-13-16(3)24-22(27-20)25-17-8-5-4-6-9-17;3-2(4,5)1(6)7/h4-11,13,15,19H,12,14H2,1-3H3,(H,23,28)(H2,24,25,26,27);(H,6,7)/t19-;/m0./s1.

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

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 523.58 g/mol, XLogP of 5.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).