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

C50H60F2N20O2S2 — CID 144832598

About ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol

ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol (PubChem CID 144832598) has the molecular formula C50H60F2N20O2S2 and a molecular weight of 1075.30 g/mol. Its IUPAC name is ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol
• PubChem CID: 144832598
• Molecular Formula: C50H60F2N20O2S2
• Molecular Weight: 1075.30 g/mol
• Exact Mass: 1074.46
• IUPAC Name: ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol
• SMILES: CC.Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1CC(C)O.Cc1nn(CC(C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccc(F)cc4)cn3)CC2)n1
• InChI: InChI=1S/2C24H27FN10OS.C2H6/c1-16(36)14-35-17(2)21(13-30-35)31-22-28-15-29-24(32-22)34-9-7-33(8-10-34)23-26-11-20(12-27-23)37-19-5-3-18(25)4-6-19;1-16(36)13-35-14-21(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-20(12-27-23)37-19-5-3-18(25)4-6-19;1-2/h3-6,11-13,15-16,36H,7-10,14H2,1-2H3,(H,28,29,31,32);3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31);1-2H3
• InChIKey: RZGUOQFTVNDJCC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 242.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.30
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol (CID 144832598) is ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol.

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

The canonical SMILES for ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol is CC.Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1CC(C)O.Cc1nn(CC(C)O)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccc(F)cc4)cn3)CC2)n1.

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

The InChIKey is RZGUOQFTVNDJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27FN10OS.C2H6/c1-16(36)14-35-17(2)21(13-30-35)31-22-28-15-29-24(32-22)34-9-7-33(8-10-34)23-26-11-20(12-27-23)37-19-5-3-18(25)4-6-19;1-16(36)13-35-14-21(17(2)32-35)30-22-28-15-29-24(31-22)34-9-7-33(8-10-34)23-26-11-20(12-27-23)37-19-5-3-18(25)4-6-19;1-2/h3-6,11-13,15-16,36H,7-10,14H2,1-2H3,(H,28,29,31,32);3-6,11-12,14-16,36H,7-10,13H2,1-2H3,(H,28,29,30,31);1-2H3.

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

ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol has a molecular weight of 1075.30 g/mol, XLogP of 6.84, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 144832598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).