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

C34H43N9O3 — CID 118424181

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
SMILESCC(C)c1cnn2c(NCc3ccccc3NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C34H43N9O3/c1-23(2)28-22-36-43-31(28)39-34(46-27-16-19-42(5)20-17-27)40-33(43)35-21-25-9-6-7-10-29(25)38-32(45)24-12-14-26(15-13-24)37-30(44)11-8-18-41(3)4/h6-15,22-23,27H,16-21H2,1-5H3,(H,37,44)(H,38,45)(H,35,39,40)/b11-8+
InChIKeyURFMOOXZVSXSDG-DHZHZOJOSA-N
MW625.78 g/mol
LogP4.64
Rot. Bonds12

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[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-[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 118424181) has the molecular formula C34H43N9O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[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 Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[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 CID118424181
Molecular FormulaC34H43N9O3
Molecular Weight625.78 g/mol
Exact Mass625.35
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
SMILESCC(C)c1cnn2c(NCc3ccccc3NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C34H43N9O3/c1-23(2)28-22-36-43-31(28)39-34(46-27-16-19-42(5)20-17-27)40-33(43)35-21-25-9-6-7-10-29(25)38-32(45)24-12-14-26(15-13-24)37-30(44)11-8-18-41(3)4/h6-15,22-23,27H,16-21H2,1-5H3,(H,37,44)(H,38,45)(H,35,39,40)/b11-8+
InChIKeyURFMOOXZVSXSDG-DHZHZOJOSA-N
XLogP4.64
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.78
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[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-[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 118424181) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[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-[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-[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(NCc3ccccc3NC(=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-[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 URFMOOXZVSXSDG-DHZHZOJOSA-N. The full InChI is InChI=1S/C34H43N9O3/c1-23(2)28-22-36-43-31(28)39-34(46-27-16-19-42(5)20-17-27)40-33(43)35-21-25-9-6-7-10-29(25)38-32(45)24-12-14-26(15-13-24)37-30(44)11-8-18-41(3)4/h6-15,22-23,27H,16-21H2,1-5H3,(H,37,44)(H,38,45)(H,35,39,40)/b11-8+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[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-[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 625.78 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[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 118424181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).