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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone

C57H79N13O4 — CID 159485713

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone (PubChem CID 159485713) has the molecular formula C57H79N13O4 and a molecular weight of 1010.35 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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone.

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone
• PubChem CID: 159485713
• Molecular Formula: C57H79N13O4
• Molecular Weight: 1010.35 g/mol
• Exact Mass: 1009.64
• 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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone
• SMILES: CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCNC4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C29H40N6O2.C28H39N7O2/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;1-19(2)24-18-31-35-26(24)32-28(37-23-9-12-34(3)13-10-23)33-27(35)30-16-21-7-4-6-20(14-21)15-25(36)22-8-5-11-29-17-22/h7-9,16,19-20,23-24H,4-6,10-15,17-18H2,1-3H3,(H,30,32,33);4,6-7,14,18-19,22-23,29H,5,8-13,15-17H2,1-3H3,(H,30,32,33)
• InChIKey: LXNXTVMADSOXBV-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 181.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.35
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone (CID 159485713) 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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone.

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone is CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCCC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCNC4)c3)nc(OC3CCN(C)CC3)nc12.

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

The InChIKey is LXNXTVMADSOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2.C28H39N7O2/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;1-19(2)24-18-31-35-26(24)32-28(37-23-9-12-34(3)13-10-23)33-27(35)30-16-21-7-4-6-20(14-21)15-25(36)22-8-5-11-29-17-22/h7-9,16,19-20,23-24H,4-6,10-15,17-18H2,1-3H3,(H,30,32,33);4,6-7,14,18-19,22-23,29H,5,8-13,15-17H2,1-3H3,(H,30,32,33).

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone has a molecular weight of 1010.35 g/mol, XLogP of 8.47, 18 rotatable bonds, 3 hydrogen bond donors, and 17 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;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone is sourced from PubChem (CID 159485713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).