3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one

C33H35FN8O2 — CID 165018791

About 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one

3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one (PubChem CID 165018791) has the molecular formula C33H35FN8O2 and a molecular weight of 594.70 g/mol. Its IUPAC name is 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
• PubChem CID: 165018791
• Molecular Formula: C33H35FN8O2
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.29
• IUPAC Name: 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
• SMILES: C=C(F)C(=O)Cc1ccc2c(-c3ccccc3CNc3nc(NC[C@@H]4CNCCO4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C33H35FN8O2/c1-20(2)28-19-39-42-31(28)40-32(37-18-25-17-35-12-13-44-25)41-33(42)38-16-24-6-4-5-7-26(24)30-27-9-8-22(15-29(43)21(3)34)14-23(27)10-11-36-30/h4-11,14,19-20,25,35H,3,12-13,15-18H2,1-2H3,(H2,37,38,40,41)/t25-/m0/s1
• InChIKey: KRJNEZAWKQYWJK-VWLOTQADSA-N
• XLogP: 5.07
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The IUPAC name of 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one (CID 165018791) is 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one.

What is the SMILES notation for 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The canonical SMILES for 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one is C=C(F)C(=O)Cc1ccc2c(-c3ccccc3CNc3nc(NC[C@@H]4CNCCO4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The InChIKey is KRJNEZAWKQYWJK-VWLOTQADSA-N. The full InChI is InChI=1S/C33H35FN8O2/c1-20(2)28-19-39-42-31(28)40-32(37-18-25-17-35-12-13-44-25)41-33(42)38-16-24-6-4-5-7-26(24)30-27-9-8-22(15-29(43)21(3)34)14-23(27)10-11-36-30/h4-11,14,19-20,25,35H,3,12-13,15-18H2,1-2H3,(H2,37,38,40,41)/t25-/m0/s1.

What are the key properties of 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one has a molecular weight of 594.70 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[1-[2-[[[2-[[(2S)-morpholin-2-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one is sourced from PubChem (CID 165018791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).