methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate

C36H54N6O9 — CID 175886675

IUPACmethyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOC/C=C/C(=O)OC)nc3)cc(N3CCCCC3CCO)nc12
InChIInChI=1S/C36H54N6O9/c1-3-30-28-39-42-32(25-33(40-36(30)42)41-12-5-4-7-31(41)11-13-43)37-26-29-9-10-34(38-27-29)51-24-23-50-22-21-49-20-19-48-18-17-47-16-15-46-14-6-8-35(44)45-2/h6,8-10,25,27-28,31,37,43H,3-5,7,11-24,26H2,1-2H3/b8-6+
InChIKeyJVKZNOXUIJUMKC-SOFGYWHQSA-N
MW714.86 g/mol
LogP3.23
Rot. Bonds26

About methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate

methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate (PubChem CID 175886675) has the molecular formula C36H54N6O9 and a molecular weight of 714.86 g/mol. Its IUPAC name is methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
PubChem CID175886675
Molecular FormulaC36H54N6O9
Molecular Weight714.86 g/mol
Exact Mass714.40
IUPAC Namemethyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOC/C=C/C(=O)OC)nc3)cc(N3CCCCC3CCO)nc12
InChIInChI=1S/C36H54N6O9/c1-3-30-28-39-42-32(25-33(40-36(30)42)41-12-5-4-7-31(41)11-13-43)37-26-29-9-10-34(38-27-29)51-24-23-50-22-21-49-20-19-48-18-17-47-16-15-46-14-6-8-35(44)45-2/h6,8-10,25,27-28,31,37,43H,3-5,7,11-24,26H2,1-2H3/b8-6+
InChIKeyJVKZNOXUIJUMKC-SOFGYWHQSA-N
XLogP3.23
TPSA160.26 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate (CID 175886675) is methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOC/C=C/C(=O)OC)nc3)cc(N3CCCCC3CCO)nc12.
What is the InChIKey of methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate?
The InChIKey is JVKZNOXUIJUMKC-SOFGYWHQSA-N. The full InChI is InChI=1S/C36H54N6O9/c1-3-30-28-39-42-32(25-33(40-36(30)42)41-12-5-4-7-31(41)11-13-43)37-26-29-9-10-34(38-27-29)51-24-23-50-22-21-49-20-19-48-18-17-47-16-15-46-14-6-8-35(44)45-2/h6,8-10,25,27-28,31,37,43H,3-5,7,11-24,26H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate?
methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate has a molecular weight of 714.86 g/mol, XLogP of 3.23, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate is sourced from PubChem (CID 175886675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).