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

C31H33FN8O — CID 163388714

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

N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide (PubChem CID 163388714) has the molecular formula C31H33FN8O and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide
• PubChem CID: 163388714
• Molecular Formula: C31H33FN8O
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.28
• IUPAC Name: N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCCCC)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C31H33FN8O/c1-5-6-14-34-30-38-28-26(19(2)3)18-36-40(28)31(39-30)35-17-22-9-7-8-10-24(22)27-25-12-11-23(37-29(41)20(4)32)16-21(25)13-15-33-27/h7-13,15-16,18-19H,4-6,14,17H2,1-3H3,(H,37,41)(H2,34,35,38,39)
• InChIKey: YFKBXXABOGNXFQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 109.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide (CID 163388714) is N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide.

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

The canonical SMILES for N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCCCC)nc4c(C(C)C)cnn34)nccc2c1.

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

The InChIKey is YFKBXXABOGNXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O/c1-5-6-14-34-30-38-28-26(19(2)3)18-36-40(28)31(39-30)35-17-22-9-7-8-10-24(22)27-25-12-11-23(37-29(41)20(4)32)16-21(25)13-15-33-27/h7-13,15-16,18-19H,4-6,14,17H2,1-3H3,(H,37,41)(H2,34,35,38,39).

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

N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide has a molecular weight of 552.66 g/mol, XLogP of 6.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[[2-(butylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 163388714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).