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

C32H35N7O — CID 165098107

About (E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-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-methyl-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 165098107) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-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-methyl-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: 165098107
• Molecular Formula: C32H35N7O
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.29
• IUPAC Name: (E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-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: Cc1nc(NCc2ccccc2-c2nccc3cc(CC(=O)/C=C/CN(C)C)ccc23)n2ncc(C(C)C)c2n1
• InChI: InChI=1S/C32H35N7O/c1-21(2)29-20-35-39-31(29)36-22(3)37-32(39)34-19-25-9-6-7-11-27(25)30-28-13-12-23(17-24(28)14-15-33-30)18-26(40)10-8-16-38(4)5/h6-15,17,20-21H,16,18-19H2,1-5H3,(H,34,36,37)/b10-8+
• InChIKey: XVVZPZCJVSFSNF-CSKARUKUSA-N
• XLogP: 5.61
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methyl-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-methyl-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 165098107) is (E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-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-methyl-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-methyl-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 Cc1nc(NCc2ccccc2-c2nccc3cc(CC(=O)/C=C/CN(C)C)ccc23)n2ncc(C(C)C)c2n1.

What is the InChIKey of (E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-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 XVVZPZCJVSFSNF-CSKARUKUSA-N. The full InChI is InChI=1S/C32H35N7O/c1-21(2)29-20-35-39-31(29)36-22(3)37-32(39)34-19-25-9-6-7-11-27(25)30-28-13-12-23(17-24(28)14-15-33-30)18-26(40)10-8-16-38(4)5/h6-15,17,20-21H,16,18-19H2,1-5H3,(H,34,36,37)/b10-8+.

What are the key properties of (E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-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-methyl-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 533.68 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-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 165098107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).