(E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one

C37H45N9O2 — CID 165106160

About (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one

(E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one (PubChem CID 165106160) has the molecular formula C37H45N9O2 and a molecular weight of 647.83 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
• PubChem CID: 165106160
• Molecular Formula: C37H45N9O2
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.37
• IUPAC Name: (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
• SMILES: CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN(C)C)ccc34)nc(NCCC3CNCCO3)nc12
• InChI: InChI=1S/C37H45N9O2/c1-25(2)33-24-42-46-35(33)43-36(40-16-14-30-23-38-17-19-48-30)44-37(46)41-22-28-8-5-6-10-31(28)34-32-12-11-26(20-27(32)13-15-39-34)21-29(47)9-7-18-45(3)4/h5-13,15,20,24-25,30,38H,14,16-19,21-23H2,1-4H3,(H2,40,41,43,44)/b9-7+
• InChIKey: ZDVKDGJVAYRJMQ-VQHVLOKHSA-N
• XLogP: 5.09
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one (CID 165106160) is (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one.

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

The canonical SMILES for (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN(C)C)ccc34)nc(NCCC3CNCCO3)nc12.

What is the InChIKey of (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one?

The InChIKey is ZDVKDGJVAYRJMQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C37H45N9O2/c1-25(2)33-24-42-46-35(33)43-36(40-16-14-30-23-38-17-19-48-30)44-37(46)41-22-28-8-5-6-10-31(28)34-32-12-11-26(20-27(32)13-15-39-34)21-29(47)9-7-18-45(3)4/h5-13,15,20,24-25,30,38H,14,16-19,21-23H2,1-4H3,(H2,40,41,43,44)/b9-7+.

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

(E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one has a molecular weight of 647.83 g/mol, XLogP of 5.09, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[1-[2-[[[2-(2-morpholin-2-ylethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 165106160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).