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

C25H29FN10OS — CID 118031455

About 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-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]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 118031455) has the molecular formula C25H29FN10OS and a molecular weight of 536.64 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]-5-methylpyrazol-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]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 118031455
• Molecular Formula: C25H29FN10OS
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.22
• IUPAC Name: 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cnn1CC(C)(C)O
• InChI: InChI=1S/C25H29FN10OS/c1-17-20(14-31-36(17)15-25(2,3)37)32-22-29-16-30-24(33-22)35-10-8-34(9-11-35)23-27-12-18(13-28-23)38-21-7-5-4-6-19(21)26/h4-7,12-14,16,37H,8-11,15H2,1-3H3,(H,29,30,32,33)
• InChIKey: HOABQXQZFWCEOQ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.30
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]-5-methylpyrazol-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]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol (CID 118031455) is 1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-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]-5-methylpyrazol-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]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol is Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cnn1CC(C)(C)O.

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]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is HOABQXQZFWCEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN10OS/c1-17-20(14-31-36(17)15-25(2,3)37)32-22-29-16-30-24(33-22)35-10-8-34(9-11-35)23-27-12-18(13-28-23)38-21-7-5-4-6-19(21)26/h4-7,12-14,16,37H,8-11,15H2,1-3H3,(H,29,30,32,33).

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]-5-methylpyrazol-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]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 536.64 g/mol, XLogP of 3.30, 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]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 118031455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).