4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide

C68H86N18O5 — CID 144940373

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 144940373) 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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
• PubChem CID: 144940373
• Molecular Formula: C68H86N18O5
• Molecular Weight: 1235.56 g/mol
• Exact Mass: 1234.70
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
• SMILES: CC(C)c1cnn2c(NCc3ccccc3NCc3ccc(NC(=O)/C=C/CN(C)CCN4CCC(Oc5nc(NCc6ccccc6NC(=O)c6ccc(NC(=O)/C=C/CN(C)C)cc6)n6ncc(C(C)C)c6n5)CC4)cc3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C68H86N18O5/c1-46(2)56-44-72-85-62(56)77-67(90-54-29-35-83(8)36-30-54)79-65(85)70-42-50-15-9-11-17-58(50)69-41-48-21-25-52(26-22-48)74-61(88)20-14-34-82(7)39-40-84-37-31-55(32-38-84)91-68-78-63-57(47(3)4)45-73-86(63)66(80-68)71-43-51-16-10-12-18-59(51)76-64(89)49-23-27-53(28-24-49)75-60(87)19-13-33-81(5)6/h9-28,44-47,54-55,69H,29-43H2,1-8H3,(H,74,88)(H,75,87)(H,76,89)(H,70,77,79)(H,71,78,80)/b19-13+,20-14+
• InChIKey: HWHGGILWCVVJRE-IWGRKNQJSA-N
• XLogP: 9.40
• TPSA: 240.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.56
LogP ≤ 5	9.40
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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide (CID 144940373) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide is CC(C)c1cnn2c(NCc3ccccc3NCc3ccc(NC(=O)/C=C/CN(C)CCN4CCC(Oc5nc(NCc6ccccc6NC(=O)c6ccc(NC(=O)/C=C/CN(C)C)cc6)n6ncc(C(C)C)c6n5)CC4)cc3)nc(OC3CCN(C)CC3)nc12.

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

The InChIKey is HWHGGILWCVVJRE-IWGRKNQJSA-N. The full InChI is InChI=1S/C68H86N18O5/c1-46(2)56-44-72-85-62(56)77-67(90-54-29-35-83(8)36-30-54)79-65(85)70-42-50-15-9-11-17-58(50)69-41-48-21-25-52(26-22-48)74-61(88)20-14-34-82(7)39-40-84-37-31-55(32-38-84)91-68-78-63-57(47(3)4)45-73-86(63)66(80-68)71-43-51-16-10-12-18-59(51)76-64(89)49-23-27-53(28-24-49)75-60(87)19-13-33-81(5)6/h9-28,44-47,54-55,69H,29-43H2,1-8H3,(H,74,88)(H,75,87)(H,76,89)(H,70,77,79)(H,71,78,80)/b19-13+,20-14+.

What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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 9.40, 28 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-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-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 144940373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).