2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C24H25FN6O2S2 — CID 59759132

About 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759132) has the molecular formula C24H25FN6O2S2 and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59759132
• Molecular Formula: C24H25FN6O2S2
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CCc1cnc(N(Cc2cnn(-c3ccc(F)cc3)c2)Cc2csc(SC(C)(C)C(=O)O)n2)nc1
• InChI: InChI=1S/C24H25FN6O2S2/c1-4-16-9-26-22(27-10-16)30(14-19-15-34-23(29-19)35-24(2,3)21(32)33)12-17-11-28-31(13-17)20-7-5-18(25)6-8-20/h5-11,13,15H,4,12,14H2,1-3H3,(H,32,33)
• InChIKey: MQYRLQXADFYPDR-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759132) is 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(Cc2cnn(-c3ccc(F)cc3)c2)Cc2csc(SC(C)(C)C(=O)O)n2)nc1.

What is the InChIKey of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is MQYRLQXADFYPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2S2/c1-4-16-9-26-22(27-10-16)30(14-19-15-34-23(29-19)35-24(2,3)21(32)33)12-17-11-28-31(13-17)20-7-5-18(25)6-8-20/h5-11,13,15H,4,12,14H2,1-3H3,(H,32,33).

What are the key properties of 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 512.64 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(5-ethylpyrimidin-2-yl)-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).