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

C26H30F5N7O4S — CID 118909488

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

3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909488) has the molecular formula C26H30F5N7O4S and a molecular weight of 631.63 g/mol. Its IUPAC name is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 118909488
• Molecular Formula: C26H30F5N7O4S
• Molecular Weight: 631.63 g/mol
• Exact Mass: 631.20
• IUPAC Name: 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
• SMILES: COCCN(CCO)c1sc(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H30F5N7O4S/c1-42-11-9-38(8-10-39)24-21(16-12-17(26(29,30)31)14-18(27)13-16)34-25(43-24)35-22-20(28)23(33-15-32-22)37-6-4-36(5-7-37)3-2-19(40)41/h12-15,39H,2-11H2,1H3,(H,40,41)(H,32,33,34,35)
• InChIKey: LATBUFSEWADNCG-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909488) is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is COCCN(CCO)c1sc(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is LATBUFSEWADNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5N7O4S/c1-42-11-9-38(8-10-39)24-21(16-12-17(26(29,30)31)14-18(27)13-16)34-25(43-24)35-22-20(28)23(33-15-32-22)37-6-4-36(5-7-37)3-2-19(40)41/h12-15,39H,2-11H2,1H3,(H,40,41)(H,32,33,34,35).

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

3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 631.63 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).