N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C45H54N18 — CID 123773901

About N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 123773901) has the molecular formula C45H54N18 and a molecular weight of 847.05 g/mol. Its IUPAC name is N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 123773901
• Molecular Formula: C45H54N18
• Molecular Weight: 847.05 g/mol
• Exact Mass: 846.48
• IUPAC Name: N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: CC(C)c1cnn2c(NCc3ccc(CC(C)c4cnn5c(NCc6ccccc6-n6cccn6)nc(N6CCCC(N)C6)nc45)cc3-n3cccn3)nc(N3CCC(N)C3)nc12
• InChI: InChI=1S/C45H54N18/c1-29(2)36-25-52-62-40(36)54-45(59-20-14-35(47)28-59)57-42(62)49-24-33-13-12-31(22-39(33)61-19-8-16-51-61)21-30(3)37-26-53-63-41(37)55-44(58-17-6-10-34(46)27-58)56-43(63)48-23-32-9-4-5-11-38(32)60-18-7-15-50-60/h4-5,7-9,11-13,15-16,18-19,22,25-26,29-30,34-35H,6,10,14,17,20-21,23-24,27-28,46-47H2,1-3H3,(H,48,55,56)(H,49,54,57)
• InChIKey: AYCMEOSEGAMZPS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 204.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The IUPAC name of N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 123773901) is N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

What is the SMILES notation for N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The canonical SMILES for N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3ccc(CC(C)c4cnn5c(NCc6ccccc6-n6cccn6)nc(N6CCCC(N)C6)nc45)cc3-n3cccn3)nc(N3CCC(N)C3)nc12.

What is the InChIKey of N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The InChIKey is AYCMEOSEGAMZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N18/c1-29(2)36-25-52-62-40(36)54-45(59-20-14-35(47)28-59)57-42(62)49-24-33-13-12-31(22-39(33)61-19-8-16-51-61)21-30(3)37-26-53-63-41(37)55-44(58-17-6-10-34(46)27-58)56-43(63)48-23-32-9-4-5-11-38(32)60-18-7-15-50-60/h4-5,7-9,11-13,15-16,18-19,22,25-26,29-30,34-35H,6,10,14,17,20-21,23-24,27-28,46-47H2,1-3H3,(H,48,55,56)(H,49,54,57).

What are the key properties of N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 847.05 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[2-(3-aminopiperidin-1-yl)-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-pyrazol-1-ylphenyl]methyl]-2-(3-aminopyrrolidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 123773901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).