(E)-4-(dimethylamino)-1-[3-[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 157226061

IUPAC(E)-4-(dimethylamino)-1-[3-[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
SMILESCC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C33H46N8O3/c1-23(2)28-21-34-41-31(28)36-33(44-27-13-17-39(5)18-14-27)37-32(41)35-26-11-6-10-25(20-26)29(42)19-24-9-7-16-40(22-24)30(43)12-8-15-38(3)4/h6,8,10-12,20-21,23-24,27H,7,9,13-19,22H2,1-5H3,(H,35,36,37)/b12-8+
InChIKeyATNXNDICYPPADJ-XYOKQWHBSA-N
MW602.78 g/mol
LogP4.39
Rot. Bonds11

About (E)-4-(dimethylamino)-1-[3-[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-[3-[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 157226061) has the molecular formula C33H46N8O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[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-[3-[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 CID157226061
Molecular FormulaC33H46N8O3
Molecular Weight602.78 g/mol
Exact Mass602.37
IUPAC Name(E)-4-(dimethylamino)-1-[3-[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
SMILESCC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C33H46N8O3/c1-23(2)28-21-34-41-31(28)36-33(44-27-13-17-39(5)18-14-27)37-32(41)35-26-11-6-10-25(20-26)29(42)19-24-9-7-16-40(22-24)30(43)12-8-15-38(3)4/h6,8,10-12,20-21,23-24,27H,7,9,13-19,22H2,1-5H3,(H,35,36,37)/b12-8+
InChIKeyATNXNDICYPPADJ-XYOKQWHBSA-N
XLogP4.39
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[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 with MolForge

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Related Compounds

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3-[(6-methoxy-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
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1-[3-[5-(4-Morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone
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1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-6-[4-(4-MorpholinylMethyl)phenyl]-
CID 60160559
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 68295073
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N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
CID 90176117
4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
CID 90176179
4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[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-[3-[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 157226061) is (E)-4-(dimethylamino)-1-[3-[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-[3-[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-[3-[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)CC4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[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 ATNXNDICYPPADJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C33H46N8O3/c1-23(2)28-21-34-41-31(28)36-33(44-27-13-17-39(5)18-14-27)37-32(41)35-26-11-6-10-25(20-26)29(42)19-24-9-7-16-40(22-24)30(43)12-8-15-38(3)4/h6,8,10-12,20-21,23-24,27H,7,9,13-19,22H2,1-5H3,(H,35,36,37)/b12-8+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[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-[3-[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-[3-[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 157226061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).