1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol

C59H84N12O6S — CID 158297337

About 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol

1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol (PubChem CID 158297337) has the molecular formula C59H84N12O6S and a molecular weight of 1089.47 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol
• PubChem CID: 158297337
• Molecular Formula: C59H84N12O6S
• Molecular Weight: 1089.47 g/mol
• Exact Mass: 1088.64
• IUPAC Name: 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol
• SMILES: CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCC4)c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1
• InChI: InChI=1S/C29H40N6O2.C24H31N5O3S.C6H13NO/c1-20(2)25-19-31-35-27(25)32-29(37-24-12-14-34(3)15-13-24)33-28(35)30-18-22-9-7-8-21(16-22)17-26(36)23-10-5-4-6-11-23;1-16(2)20-15-26-29-22(20)27-24(33(3,31)32)28-23(29)25-14-18-9-7-8-17(12-18)13-21(30)19-10-5-4-6-11-19;1-7-4-2-6(8)3-5-7/h7-9,16,19-20,23-24H,4-6,10-15,17-18H2,1-3H3,(H,30,32,33);7-9,12,15-16,19H,4-6,10-11,13-14H2,1-3H3,(H,25,27,28);6,8H,2-5H2,1H3
• InChIKey: GMBOHKHOOJVVEH-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 214.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.47
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol?

The IUPAC name of 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol (CID 158297337) is 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol.

What is the SMILES notation for 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol?

The canonical SMILES for 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol is CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCC4)c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1.

What is the InChIKey of 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol?

The InChIKey is GMBOHKHOOJVVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2.C24H31N5O3S.C6H13NO/c1-20(2)25-19-31-35-27(25)32-29(37-24-12-14-34(3)15-13-24)33-28(35)30-18-22-9-7-8-21(16-22)17-26(36)23-10-5-4-6-11-23;1-16(2)20-15-26-29-22(20)27-24(33(3,31)32)28-23(29)25-14-18-9-7-8-17(12-18)13-21(30)19-10-5-4-6-11-19;1-7-4-2-6(8)3-5-7/h7-9,16,19-20,23-24H,4-6,10-15,17-18H2,1-3H3,(H,30,32,33);7-9,12,15-16,19H,4-6,10-11,13-14H2,1-3H3,(H,25,27,28);6,8H,2-5H2,1H3.

What are the key properties of 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol?

1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol has a molecular weight of 1089.47 g/mol, XLogP of 9.05, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol is sourced from PubChem (CID 158297337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).