(E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C37H39N9OS — CID 169186964

About (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 169186964) has the molecular formula C37H39N9OS and a molecular weight of 657.85 g/mol. Its IUPAC name is (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 169186964
• Molecular Formula: C37H39N9OS
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.30
• IUPAC Name: (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(N3CCc4sccc4C3)nc12
• InChI: InChI=1S/C37H39N9OS/c1-24(2)31-22-40-46-35(31)42-37(45-18-14-32-27(23-45)15-19-48-32)43-36(46)39-21-26-8-5-6-9-29(26)34-30-12-11-28(20-25(30)13-16-38-34)41-33(47)10-7-17-44(3)4/h5-13,15-16,19-20,22,24H,14,17-18,21,23H2,1-4H3,(H,41,47)(H,39,42,43)/b10-7+
• InChIKey: XXTCXGQOASZEJL-JXMROGBWSA-N
• XLogP: 6.76
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
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)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 169186964) is (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(N3CCc4sccc4C3)nc12.

What is the InChIKey of (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is XXTCXGQOASZEJL-JXMROGBWSA-N. The full InChI is InChI=1S/C37H39N9OS/c1-24(2)31-22-40-46-35(31)42-37(45-18-14-32-27(23-45)15-19-48-32)43-36(46)39-21-26-8-5-6-9-29(26)34-30-12-11-28(20-25(30)13-16-38-34)41-33(47)10-7-17-44(3)4/h5-13,15-16,19-20,22,24H,14,17-18,21,23H2,1-4H3,(H,41,47)(H,39,42,43)/b10-7+.

What are the key properties of (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 657.85 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 169186964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).