3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide

C31H44N8O6 — CID 155599269

IUPAC3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCCCn1cc(-c2nc(Nc3ccc(NC(=O)CCOCCOCCOCCOCCOCCN)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C31H44N8O6/c1-2-11-39-23-24(22-34-39)29-27-7-10-33-30(27)38-31(37-29)36-26-5-3-25(4-6-26)35-28(40)8-12-41-14-16-43-18-20-45-21-19-44-17-15-42-13-9-32/h3-7,10,22-23H,2,8-9,11-21,32H2,1H3,(H,35,40)(H2,33,36,37,38)
InChIKeyVLBNDZYDBQIJQM-UHFFFAOYSA-N
MW624.74 g/mol
LogP3.35
Rot. Bonds23

About 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide

3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 155599269) has the molecular formula C31H44N8O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID155599269
Molecular FormulaC31H44N8O6
Molecular Weight624.74 g/mol
Exact Mass624.34
IUPAC Name3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCCCn1cc(-c2nc(Nc3ccc(NC(=O)CCOCCOCCOCCOCCOCCN)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C31H44N8O6/c1-2-11-39-23-24(22-34-39)29-27-7-10-33-30(27)38-31(37-29)36-26-5-3-25(4-6-26)35-28(40)8-12-41-14-16-43-18-20-45-21-19-44-17-15-42-13-9-32/h3-7,10,22-23H,2,8-9,11-21,32H2,1H3,(H,35,40)(H2,33,36,37,38)
InChIKeyVLBNDZYDBQIJQM-UHFFFAOYSA-N
XLogP3.35
TPSA172.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide?
The IUPAC name of 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide (CID 155599269) is 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide is CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCOCCOCCOCCOCCOCCN)cc3)nc3[nH]ccc23)cn1.
What is the InChIKey of 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide?
The InChIKey is VLBNDZYDBQIJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O6/c1-2-11-39-23-24(22-34-39)29-27-7-10-33-30(27)38-31(37-29)36-26-5-3-25(4-6-26)35-28(40)8-12-41-14-16-43-18-20-45-21-19-44-17-15-42-13-9-32/h3-7,10,22-23H,2,8-9,11-21,32H2,1H3,(H,35,40)(H2,33,36,37,38).
What are the key properties of 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide?
3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 624.74 g/mol, XLogP of 3.35, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 155599269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).