(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide

C38H47N9O2 — CID 170234515

About (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide (PubChem CID 170234515) has the molecular formula C38H47N9O2 and a molecular weight of 661.86 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
• PubChem CID: 170234515
• Molecular Formula: C38H47N9O2
• Molecular Weight: 661.86 g/mol
• Exact Mass: 661.39
• IUPAC Name: (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
• SMILES: COC1CCC(CNc2nc(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)n3ncc(C(C)C)c3n2)CC1
• InChI: InChI=1S/C38H47N9O2/c1-25(2)33-24-42-47-36(33)44-37(40-22-26-12-15-30(49-5)16-13-26)45-38(47)41-23-28-9-6-7-10-31(28)35-32-17-14-29(21-27(32)18-19-39-35)43-34(48)11-8-20-46(3)4/h6-11,14,17-19,21,24-26,30H,12-13,15-16,20,22-23H2,1-5H3,(H,43,48)(H2,40,41,44,45)/b11-8+
• InChIKey: BEPUIHMHDJSVTL-DHZHZOJOSA-N
• XLogP: 6.75
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.86
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
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)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide (CID 170234515) is (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide.

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

The canonical SMILES for (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide is COC1CCC(CNc2nc(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)n3ncc(C(C)C)c3n2)CC1.

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

The InChIKey is BEPUIHMHDJSVTL-DHZHZOJOSA-N. The full InChI is InChI=1S/C38H47N9O2/c1-25(2)33-24-42-47-36(33)44-37(40-22-26-12-15-30(49-5)16-13-26)45-38(47)41-23-28-9-6-7-10-31(28)35-32-17-14-29(21-27(32)18-19-39-35)43-34(48)11-8-20-46(3)4/h6-11,14,17-19,21,24-26,30H,12-13,15-16,20,22-23H2,1-5H3,(H,43,48)(H2,40,41,44,45)/b11-8+.

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

(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide has a molecular weight of 661.86 g/mol, XLogP of 6.75, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide is sourced from PubChem (CID 170234515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).