(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

C30H32F3N5O3S — CID 44528004

About (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528004) has the molecular formula C30H32F3N5O3S and a molecular weight of 599.68 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528004
• Molecular Formula: C30H32F3N5O3S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.22
• IUPAC Name: (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31N5OS.C2HF3O2/c1-21-19-26(33-28(31-21)30-17-15-24-13-8-18-35-24)32-25(20-23-11-6-3-7-12-23)27(34)29-16-14-22-9-4-2-5-10-22;3-2(4,5)1(6)7/h2-13,18-19,25H,14-17,20H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
• InChIKey: LKGXYKKDDXLIOD-UQIIZPHYSA-N
• XLogP: 5.52
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44528004) is (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LKGXYKKDDXLIOD-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H31N5OS.C2HF3O2/c1-21-19-26(33-28(31-21)30-17-15-24-13-8-18-35-24)32-25(20-23-11-6-3-7-12-23)27(34)29-16-14-22-9-4-2-5-10-22;3-2(4,5)1(6)7/h2-13,18-19,25H,14-17,20H2,1H3,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1.

What are the key properties of (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.68 g/mol, XLogP of 5.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).