3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol

C25H29FN10O2S — CID 123632270

About 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol

3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol (PubChem CID 123632270) has the molecular formula C25H29FN10O2S and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
• PubChem CID: 123632270
• Molecular Formula: C25H29FN10O2S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.22
• IUPAC Name: 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
• SMILES: Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)C(C)C3)n2)cnn1CC(O)CO
• InChI: InChI=1S/C25H29FN10O2S/c1-16-12-34(7-8-35(16)24-27-9-19(10-28-24)39-22-6-4-3-5-20(22)26)25-30-15-29-23(33-25)32-21-11-31-36(17(21)2)13-18(38)14-37/h3-6,9-11,15-16,18,37-38H,7-8,12-14H2,1-2H3,(H,29,30,32,33)
• InChIKey: GVRXRDYPTCVMKM-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol (CID 123632270) is 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol is Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)C(C)C3)n2)cnn1CC(O)CO.

What is the InChIKey of 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

The InChIKey is GVRXRDYPTCVMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN10O2S/c1-16-12-34(7-8-35(16)24-27-9-19(10-28-24)39-22-6-4-3-5-20(22)26)25-30-15-29-23(33-25)32-21-11-31-36(17(21)2)13-18(38)14-37/h3-6,9-11,15-16,18,37-38H,7-8,12-14H2,1-2H3,(H,29,30,32,33).

What are the key properties of 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 552.64 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 123632270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).