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

C39H60N6O11 — CID 175886700

IUPAC(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCOC/C=C/C(=O)O)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C39H60N6O11/c1-2-33-31-42-45-35(28-36(43-39(33)45)44-11-4-3-6-34(44)10-12-46)40-29-32-8-9-37(41-30-32)56-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-13-5-7-38(47)48/h5,7-9,28,30-31,34,40,46H,2-4,6,10-27,29H2,1H3,(H,47,48)/b7-5+/t34-/m0/s1
InChIKeyOPZCXBYBKWGBPF-JMBGODMLSA-N
MW788.94 g/mol
LogP3.18
Rot. Bonds32

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

(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid (PubChem CID 175886700) has the molecular formula C39H60N6O11 and a molecular weight of 788.94 g/mol. Its IUPAC name is (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid
PubChem CID175886700
Molecular FormulaC39H60N6O11
Molecular Weight788.94 g/mol
Exact Mass788.43
IUPAC Name(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid
SMILESCCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCOC/C=C/C(=O)O)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C39H60N6O11/c1-2-33-31-42-45-35(28-36(43-39(33)45)44-11-4-3-6-34(44)10-12-46)40-29-32-8-9-37(41-30-32)56-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-13-5-7-38(47)48/h5,7-9,28,30-31,34,40,46H,2-4,6,10-27,29H2,1H3,(H,47,48)/b7-5+/t34-/m0/s1
InChIKeyOPZCXBYBKWGBPF-JMBGODMLSA-N
XLogP3.18
TPSA189.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

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
4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid
CID 175874006
2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl N-methylcarbamate
CID 175873921
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
2-[(2S)-1-[3-ethyl-7-[[6-[2-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methoxy]ethoxy]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070516
tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
CID 171070416
2-[(2S)-1-[7-[[6-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 175874069
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[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]ethyl-methylamino]pyrimidine-5-carboxamide
CID 171081147
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-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-enoyl]piperazin-2-yl]acetonitrile
CID 176613343
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 171081396
ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 171070372
2-trimethylsilylethyl N-[2-[2-[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-oxo-1-pyridinyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 171081171

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid (CID 175886700) is (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCOCCOCCOC/C=C/C(=O)O)nc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid?
The InChIKey is OPZCXBYBKWGBPF-JMBGODMLSA-N. The full InChI is InChI=1S/C39H60N6O11/c1-2-33-31-42-45-35(28-36(43-39(33)45)44-11-4-3-6-34(44)10-12-46)40-29-32-8-9-37(41-30-32)56-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-13-5-7-38(47)48/h5,7-9,28,30-31,34,40,46H,2-4,6,10-27,29H2,1H3,(H,47,48)/b7-5+/t34-/m0/s1.
What are the key properties of (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid?
(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid has a molecular weight of 788.94 g/mol, XLogP of 3.18, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid is sourced from PubChem (CID 175886700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).