4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide

C68H86N18O5 — CID 129273892

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 129273892) has the molecular formula C68H86N18O5 and a molecular weight of 1235.56 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
• PubChem CID: 129273892
• Molecular Formula: C68H86N18O5
• Molecular Weight: 1235.56 g/mol
• Exact Mass: 1234.70
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
• SMILES: CC(C)c1cnn2c(NCc3ccc(CC(C)c4cnn5c(NCc6ccccc6NCc6ccc(NC(=O)/C=C/CN(C)C)cc6)nc(OC6CCN(C)CC6)nc45)cc3NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C68H86N18O5/c1-45(2)56-43-72-85-62(56)77-67(90-54-28-34-83(8)35-29-54)79-65(85)71-42-51-21-18-48(39-59(51)76-64(89)49-22-26-53(27-23-49)75-61(88)17-13-33-82(6)7)38-46(3)57-44-73-86-63(57)78-68(91-55-30-36-84(9)37-31-55)80-66(86)70-41-50-14-10-11-15-58(50)69-40-47-19-24-52(25-20-47)74-60(87)16-12-32-81(4)5/h10-27,39,43-46,54-55,69H,28-38,40-42H2,1-9H3,(H,74,87)(H,75,88)(H,76,89)(H,70,78,80)(H,71,77,79)/b16-12+,17-13+
• InChIKey: SEZSVWOHEPUALF-UNZYHPAISA-N
• XLogP: 9.18
• TPSA: 240.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.56
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide?

The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide (CID 129273892) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide.

What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide?

The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide is CC(C)c1cnn2c(NCc3ccc(CC(C)c4cnn5c(NCc6ccccc6NCc6ccc(NC(=O)/C=C/CN(C)C)cc6)nc(OC6CCN(C)CC6)nc45)cc3NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide?

The InChIKey is SEZSVWOHEPUALF-UNZYHPAISA-N. The full InChI is InChI=1S/C68H86N18O5/c1-45(2)56-43-72-85-62(56)77-67(90-54-28-34-83(8)35-29-54)79-65(85)71-42-51-21-18-48(39-59(51)76-64(89)49-22-26-53(27-23-49)75-61(88)17-13-33-82(6)7)38-46(3)57-44-73-86-63(57)78-68(91-55-30-36-84(9)37-31-55)80-66(86)70-41-50-14-10-11-15-58(50)69-40-47-19-24-52(25-20-47)74-60(87)16-12-32-81(4)5/h10-27,39,43-46,54-55,69H,28-38,40-42H2,1-9H3,(H,74,87)(H,75,88)(H,76,89)(H,70,78,80)(H,71,77,79)/b16-12+,17-13+.

What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide?

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 1235.56 g/mol, XLogP of 9.18, 27 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 129273892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).