[4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium

C28H41N8O2+ — CID 145151037

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

[4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium (PubChem CID 145151037) has the molecular formula C28H41N8O2+ and a molecular weight of 521.69 g/mol. Its IUPAC name is [4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium.

Molecular Properties

• Compound Name: [4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium
• PubChem CID: 145151037
• Molecular Formula: C28H41N8O2+
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.33
• IUPAC Name: [4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium
• SMILES: CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCC([NH3+])CC4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C28H40N8O2/c1-18(2)24-17-31-36-25(24)33-28(38-23-11-13-35(3)14-12-23)34-27(36)30-16-19-5-4-6-22(15-19)32-26(37)20-7-9-21(29)10-8-20/h4-6,15,17-18,20-21,23H,7-14,16,29H2,1-3H3,(H,32,37)(H,30,33,34)/p+1
• InChIKey: YWIPGZZBJCJMMY-UHFFFAOYSA-O
• XLogP: 3.07
• TPSA: 124.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium (CID 145151037) is [4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium.

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

The canonical SMILES for [4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium is CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCC([NH3+])CC4)c3)nc(OC3CCN(C)CC3)nc12.

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

The InChIKey is YWIPGZZBJCJMMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H40N8O2/c1-18(2)24-17-31-36-25(24)33-28(38-23-11-13-35(3)14-12-23)34-27(36)30-16-19-5-4-6-22(15-19)32-26(37)20-7-9-21(29)10-8-20/h4-6,15,17-18,20-21,23H,7-14,16,29H2,1-3H3,(H,32,37)(H,30,33,34)/p+1.

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

[4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium has a molecular weight of 521.69 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]cyclohexyl]azanium is sourced from PubChem (CID 145151037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).