(E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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

C38H45N9O — CID 165093900

About (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 165093900) has the molecular formula C38H45N9O and a molecular weight of 643.84 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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: 165093900
• Molecular Formula: C38H45N9O
• Molecular Weight: 643.84 g/mol
• Exact Mass: 643.37
• IUPAC Name: (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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: CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN(C)C)ccc34)nc(N3CC4CCC(C3)N4C)nc12
• InChI: InChI=1S/C38H45N9O/c1-25(2)34-22-41-47-36(34)42-38(46-23-29-13-14-30(24-46)45(29)5)43-37(47)40-21-28-9-6-7-11-32(28)35-33-15-12-26(19-27(33)16-17-39-35)20-31(48)10-8-18-44(3)4/h6-12,15-17,19,22,25,29-30H,13-14,18,20-21,23-24H2,1-5H3,(H,40,42,43)/b10-8+
• InChIKey: XEGPGHBFPGGRAH-CSKARUKUSA-N
• XLogP: 5.59
• TPSA: 94.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.84
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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 (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 165093900) is (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN(C)C)ccc34)nc(N3CC4CCC(C3)N4C)nc12.

What is the InChIKey of (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 XEGPGHBFPGGRAH-CSKARUKUSA-N. The full InChI is InChI=1S/C38H45N9O/c1-25(2)34-22-41-47-36(34)42-38(46-23-29-13-14-30(24-46)45(29)5)43-37(47)40-21-28-9-6-7-11-32(28)35-33-15-12-26(19-27(33)16-17-39-35)20-31(48)10-8-18-44(3)4/h6-12,15-17,19,22,25,29-30H,13-14,18,20-21,23-24H2,1-5H3,(H,40,42,43)/b10-8+.

What are the key properties of (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 643.84 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 165093900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).