(E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one

C33H46N8O3 — CID 147372499

About (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 147372499) has the molecular formula C33H46N8O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one
• PubChem CID: 147372499
• Molecular Formula: C33H46N8O3
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.37
• IUPAC Name: (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one
• SMILES: CC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)/C=C/CN(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C33H46N8O3/c1-23(2)28-22-34-41-31(28)36-33(44-27-13-16-39(5)17-14-27)37-32(41)35-26-9-6-8-25(21-26)29(42)20-24-11-18-40(19-12-24)30(43)10-7-15-38(3)4/h6-10,21-24,27H,11-20H2,1-5H3,(H,35,36,37)/b10-7+
• InChIKey: DJJIXGSONJUXKS-JXMROGBWSA-N
• XLogP: 4.39
• TPSA: 108.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
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)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one (CID 147372499) is (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one is CC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)/C=C/CN(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one?

The InChIKey is DJJIXGSONJUXKS-JXMROGBWSA-N. The full InChI is InChI=1S/C33H46N8O3/c1-23(2)28-22-34-41-31(28)36-33(44-27-13-16-39(5)17-14-27)37-32(41)35-26-9-6-8-25(21-26)29(42)20-24-11-18-40(19-12-24)30(43)10-7-15-38(3)4/h6-10,21-24,27H,11-20H2,1-5H3,(H,35,36,37)/b10-7+.

What are the key properties of (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 602.78 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 147372499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).