1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C24H27FN10OS — CID 118031427

About 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 118031427) has the molecular formula C24H27FN10OS and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 118031427
• Molecular Formula: C24H27FN10OS
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cn1
• InChI: InChI=1S/C24H27FN10OS/c1-24(2,36)15-35-14-17(11-30-35)31-21-28-16-29-23(32-21)34-9-7-33(8-10-34)22-26-12-18(13-27-22)37-20-6-4-3-5-19(20)25/h3-6,11-14,16,36H,7-10,15H2,1-2H3,(H,28,29,31,32)
• InChIKey: LKAIEQNZCIOCES-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 118031427) is 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cn1.

What is the InChIKey of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is LKAIEQNZCIOCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN10OS/c1-24(2,36)15-35-14-17(11-30-35)31-21-28-16-29-23(32-21)34-9-7-33(8-10-34)22-26-12-18(13-27-22)37-20-6-4-3-5-19(20)25/h3-6,11-14,16,36H,7-10,15H2,1-2H3,(H,28,29,31,32).

What are the key properties of 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 522.61 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 118031427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).