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

C37H44N8O — CID 159093310

About (E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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-(4-methylpiperidin-1-yl)-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 159093310) has the molecular formula C37H44N8O and a molecular weight of 616.81 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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-(4-methylpiperidin-1-yl)-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: 159093310
• Molecular Formula: C37H44N8O
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.36
• IUPAC Name: (E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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: CC1CCN(c2nc(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN(C)C)ccc34)n3ncc(C(C)C)c3n2)CC1
• InChI: InChI=1S/C37H44N8O/c1-25(2)33-24-40-45-35(33)41-37(44-19-15-26(3)16-20-44)42-36(45)39-23-29-9-6-7-11-31(29)34-32-13-12-27(21-28(32)14-17-38-34)22-30(46)10-8-18-43(4)5/h6-14,17,21,24-26H,15-16,18-20,22-23H2,1-5H3,(H,39,41,42)/b10-8+
• InChIKey: SCRRTYRVEJFSJO-CSKARUKUSA-N
• XLogP: 6.54
• TPSA: 91.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
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)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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-(4-methylpiperidin-1-yl)-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 159093310) is (E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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-(4-methylpiperidin-1-yl)-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-(4-methylpiperidin-1-yl)-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 CC1CCN(c2nc(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN(C)C)ccc34)n3ncc(C(C)C)c3n2)CC1.

What is the InChIKey of (E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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 SCRRTYRVEJFSJO-CSKARUKUSA-N. The full InChI is InChI=1S/C37H44N8O/c1-25(2)33-24-40-45-35(33)41-37(44-19-15-26(3)16-20-44)42-36(45)39-23-29-9-6-7-11-31(29)34-32-13-12-27(21-28(32)14-17-38-34)22-30(46)10-8-18-43(4)5/h6-14,17,21,24-26H,15-16,18-20,22-23H2,1-5H3,(H,39,41,42)/b10-8+.

What are the key properties of (E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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-(4-methylpiperidin-1-yl)-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 616.81 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-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 159093310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).