(E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C33H37N9O — CID 169187096

About (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 169187096) has the molecular formula C33H37N9O and a molecular weight of 575.72 g/mol. Its IUPAC name is (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
• PubChem CID: 169187096
• Molecular Formula: C33H37N9O
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.31
• IUPAC Name: (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
• SMILES: CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN5CCCCC5)ccc34)nc(N)nc12
• InChI: InChI=1S/C33H37N9O/c1-22(2)28-21-37-42-31(28)39-32(34)40-33(42)36-20-24-9-4-5-10-26(24)30-27-13-12-25(19-23(27)14-15-35-30)38-29(43)11-8-18-41-16-6-3-7-17-41/h4-5,8-15,19,21-22H,3,6-7,16-18,20H2,1-2H3,(H,38,43)(H3,34,36,39,40)/b11-8+
• InChIKey: STCFIKGUHPNNLP-DHZHZOJOSA-N
• XLogP: 5.64
• TPSA: 126.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The IUPAC name of (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 169187096) is (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The canonical SMILES for (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN5CCCCC5)ccc34)nc(N)nc12.

What is the InChIKey of (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The InChIKey is STCFIKGUHPNNLP-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H37N9O/c1-22(2)28-21-37-42-31(28)39-32(34)40-33(42)36-20-24-9-4-5-10-26(24)30-27-13-12-25(19-23(27)14-15-35-30)38-29(43)11-8-18-41-16-6-3-7-17-41/h4-5,8-15,19,21-22H,3,6-7,16-18,20H2,1-2H3,(H,38,43)(H3,34,36,39,40)/b11-8+.

What are the key properties of (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

(E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 575.72 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[2-[[(2-amino-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 169187096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).