3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

C28H35F4N7O3S — CID 130234295

About 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 130234295) has the molecular formula C28H35F4N7O3S and a molecular weight of 625.69 g/mol. Its IUPAC name is 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 130234295
• Molecular Formula: C28H35F4N7O3S
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
• SMILES: COCCN(c1sc(Nc2cc(N3CCN(CCC(=O)O)CC3)nc(C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C28H35F4N7O3S/c1-17(2)39(11-12-42-4)26-25(19-13-20(28(30,31)32)15-21(29)14-19)36-27(43-26)35-22-16-23(34-18(3)33-22)38-9-7-37(8-10-38)6-5-24(40)41/h13-17H,5-12H2,1-4H3,(H,40,41)(H,33,34,35,36)
• InChIKey: BXTGJHVUWHBNGV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 130234295) is 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is COCCN(c1sc(Nc2cc(N3CCN(CCC(=O)O)CC3)nc(C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1)C(C)C.

What is the InChIKey of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The InChIKey is BXTGJHVUWHBNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N7O3S/c1-17(2)39(11-12-42-4)26-25(19-13-20(28(30,31)32)15-21(29)14-19)36-27(43-26)35-22-16-23(34-18(3)33-22)38-9-7-37(8-10-38)6-5-24(40)41/h13-17H,5-12H2,1-4H3,(H,40,41)(H,33,34,35,36).

What are the key properties of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?

3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 625.69 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).