2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine

C22H30N4O3 — CID 45267259

IUPAC2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine
SMILESCCCCc1c(-c2ccc(OCCOCCOCCN)cc2)[nH]c2nccnc12
InChIInChI=1S/C22H30N4O3/c1-2-3-4-19-20(26-22-21(19)24-10-11-25-22)17-5-7-18(8-6-17)29-16-15-28-14-13-27-12-9-23/h5-8,10-11H,2-4,9,12-16,23H2,1H3,(H,25,26)
InChIKeySLOHIGYPBAVNRD-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.34
Rot. Bonds13

About 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine (PubChem CID 45267259) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine
PubChem CID45267259
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine
SMILESCCCCc1c(-c2ccc(OCCOCCOCCN)cc2)[nH]c2nccnc12
InChIInChI=1S/C22H30N4O3/c1-2-3-4-19-20(26-22-21(19)24-10-11-25-22)17-5-7-18(8-6-17)29-16-15-28-14-13-27-12-9-23/h5-8,10-11H,2-4,9,12-16,23H2,1H3,(H,25,26)
InChIKeySLOHIGYPBAVNRD-UHFFFAOYSA-N
XLogP3.34
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine (CID 45267259) is 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine is CCCCc1c(-c2ccc(OCCOCCOCCN)cc2)[nH]c2nccnc12.
What is the InChIKey of 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is SLOHIGYPBAVNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-3-4-19-20(26-22-21(19)24-10-11-25-22)17-5-7-18(8-6-17)29-16-15-28-14-13-27-12-9-23/h5-8,10-11H,2-4,9,12-16,23H2,1H3,(H,25,26).
What are the key properties of 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 398.51 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 45267259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).