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

C33H41N9O3 — CID 122517712

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C33H41N9O3/c1-22(2)28-21-34-42-30(28)38-33(45-27-15-18-41(5)19-16-27)39-32(42)37-26-9-6-8-25(20-26)36-31(44)23-11-13-24(14-12-23)35-29(43)10-7-17-40(3)4/h6-14,20-22,27H,15-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,38,39)/b10-7+
InChIKeySZJVGVAOKDTNEX-JXMROGBWSA-N
MW611.75 g/mol
LogP4.77
Rot. Bonds11

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

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (PubChem CID 122517712) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
PubChem CID122517712
Molecular FormulaC33H41N9O3
Molecular Weight611.75 g/mol
Exact Mass611.33
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C33H41N9O3/c1-22(2)28-21-34-42-30(28)38-33(45-27-15-18-41(5)19-16-27)39-32(42)37-26-9-6-8-25(20-26)36-31(44)23-11-13-24(14-12-23)35-29(43)10-7-17-40(3)4/h6-14,20-22,27H,15-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,38,39)/b10-7+
InChIKeySZJVGVAOKDTNEX-JXMROGBWSA-N
XLogP4.77
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.75
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (CID 122517712) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
The InChIKey is SZJVGVAOKDTNEX-JXMROGBWSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-22(2)28-21-34-42-30(28)38-33(45-27-15-18-41(5)19-16-27)39-32(42)37-26-9-6-8-25(20-26)36-31(44)23-11-13-24(14-12-23)35-29(43)10-7-17-40(3)4/h6-14,20-22,27H,15-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,38,39)/b10-7+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide has a molecular weight of 611.75 g/mol, XLogP of 4.77, 11 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-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122517712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).