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

C29H29F4N5O3S — CID 44527899

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527899) has the molecular formula C29H29F4N5O3S and a molecular weight of 603.64 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527899
• Molecular Formula: C29H29F4N5O3S
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.19
• IUPAC Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H28FN5OS.C2HF3O2/c1-19-15-25(33-27(31-19)29-13-12-23-11-6-14-35-23)32-24(17-20-7-3-2-4-8-20)26(34)30-18-21-9-5-10-22(28)16-21;3-2(4,5)1(6)7/h2-11,14-16,24H,12-13,17-18H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1
• InChIKey: RNGSCYQUBSEDJV-JIDHJSLPSA-N
• XLogP: 5.61
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527899) is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2cccs2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is RNGSCYQUBSEDJV-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H28FN5OS.C2HF3O2/c1-19-15-25(33-27(31-19)29-13-12-23-11-6-14-35-23)32-24(17-20-7-3-2-4-8-20)26(34)30-18-21-9-5-10-22(28)16-21;3-2(4,5)1(6)7/h2-11,14-16,24H,12-13,17-18H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1.

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.64 g/mol, XLogP of 5.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).