2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid

C36H48N12O4 — CID 155280580

IUPAC2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid
SMILESCCC(CC)Cn1ccc2cnc(Nc3cnn(CC(=O)OCCc4cc5cnc(NC(/C=N/CC(=O)O)=C/N)nc5n4CC(CC)CC)c3)nc21
InChIInChI=1S/C36H48N12O4/c1-5-24(6-2)20-46-11-9-26-15-39-36(44-33(26)46)43-29-18-41-47(22-29)23-32(51)52-12-10-30-13-27-16-40-35(42-28(14-37)17-38-19-31(49)50)45-34(27)48(30)21-25(7-3)8-4/h9,11,13-18,22,24-25H,5-8,10,12,19-21,23,37H2,1-4H3,(H,49,50)(H,39,43,44)(H,40,42,45)/b28-14+,38-17+
InChIKeyGYJCSOGMMWWKEK-LOZAXTDZSA-N
MW712.86 g/mol
LogP5.14
Rot. Bonds20

About 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid

2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid (PubChem CID 155280580) has the molecular formula C36H48N12O4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid
PubChem CID155280580
Molecular FormulaC36H48N12O4
Molecular Weight712.86 g/mol
Exact Mass712.39
IUPAC Name2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid
SMILESCCC(CC)Cn1ccc2cnc(Nc3cnn(CC(=O)OCCc4cc5cnc(NC(/C=N/CC(=O)O)=C/N)nc5n4CC(CC)CC)c3)nc21
InChIInChI=1S/C36H48N12O4/c1-5-24(6-2)20-46-11-9-26-15-39-36(44-33(26)46)43-29-18-41-47(22-29)23-32(51)52-12-10-30-13-27-16-40-35(42-28(14-37)17-38-19-31(49)50)45-34(27)48(30)21-25(7-3)8-4/h9,11,13-18,22,24-25H,5-8,10,12,19-21,23,37H2,1-4H3,(H,49,50)(H,39,43,44)(H,40,42,45)/b28-14+,38-17+
InChIKeyGYJCSOGMMWWKEK-LOZAXTDZSA-N
XLogP5.14
TPSA205.28 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid with MolForge

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Related Compounds

US10294229, Example 2
CID 124160547
US10294229, Example 9
CID 124160539
US10981911, Example 182
CID 135143116
US10294229, Example 384
CID 135185374
ethyl 2-(4-((7-(3-acrylamidobenzyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)acetate
CID 155280515
2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
CID 20948314
N-(2,3-difluorophenyl)-2-[4-[8-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
CID 59503826
US20240360134, Example 124
CID 167444100
US20240360134, Example 136
CID 167444130
US20240360134, Example 132
CID 167444203
US20240360134, Example 128
CID 167444234
US20240360134, Example 135
CID 167444241

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid (CID 155280580) is 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid is CCC(CC)Cn1ccc2cnc(Nc3cnn(CC(=O)OCCc4cc5cnc(NC(/C=N/CC(=O)O)=C/N)nc5n4CC(CC)CC)c3)nc21.
What is the InChIKey of 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
The InChIKey is GYJCSOGMMWWKEK-LOZAXTDZSA-N. The full InChI is InChI=1S/C36H48N12O4/c1-5-24(6-2)20-46-11-9-26-15-39-36(44-33(26)46)43-29-18-41-47(22-29)23-32(51)52-12-10-30-13-27-16-40-35(42-28(14-37)17-38-19-31(49)50)45-34(27)48(30)21-25(7-3)8-4/h9,11,13-18,22,24-25H,5-8,10,12,19-21,23,37H2,1-4H3,(H,49,50)(H,39,43,44)(H,40,42,45)/b28-14+,38-17+.
What are the key properties of 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid has a molecular weight of 712.86 g/mol, XLogP of 5.14, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-amino-2-[[7-(2-ethylbutyl)-6-[2-[2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]oxyethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid is sourced from PubChem (CID 155280580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).