2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol

C27H19N5O3 — CID 167034149

IUPAC2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol
SMILESCCOC1=NC(c2nc3ncc(C#Cc4ccccc4)nc3n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C27H19N5O3/c1-3-35-23-14-7-11-20(30-23)26-31-25-27(32(26)24-21(33)12-8-13-22(24)34-2)29-19(17-28-25)16-15-18-9-5-4-6-10-18/h4-6,8-10,12-14,17,33H,3H2,1-2H3
InChIKeyCPIPEDAYUNEBOA-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.03
Rot. Bonds4

About 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol

2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol (PubChem CID 167034149) has the molecular formula C27H19N5O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol
PubChem CID167034149
Molecular FormulaC27H19N5O3
Molecular Weight461.48 g/mol
Exact Mass461.15
IUPAC Name2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol
SMILESCCOC1=NC(c2nc3ncc(C#Cc4ccccc4)nc3n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C27H19N5O3/c1-3-35-23-14-7-11-20(30-23)26-31-25-27(32(26)24-21(33)12-8-13-22(24)34-2)29-19(17-28-25)16-15-18-9-5-4-6-10-18/h4-6,8-10,12-14,17,33H,3H2,1-2H3
InChIKeyCPIPEDAYUNEBOA-UHFFFAOYSA-N
XLogP4.03
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol?
The IUPAC name of 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol (CID 167034149) is 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol.
What is the SMILES notation for 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol?
The canonical SMILES for 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol is CCOC1=NC(c2nc3ncc(C#Cc4ccccc4)nc3n2-c2c(O)cccc2OC)=C=C=C1.
What is the InChIKey of 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol?
The InChIKey is CPIPEDAYUNEBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O3/c1-3-35-23-14-7-11-20(30-23)26-31-25-27(32(26)24-21(33)12-8-13-22(24)34-2)29-19(17-28-25)16-15-18-9-5-4-6-10-18/h4-6,8-10,12-14,17,33H,3H2,1-2H3.
What are the key properties of 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol?
2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol has a molecular weight of 461.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethoxy-2-pyridinyl)-5-(2-phenylethynyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol is sourced from PubChem (CID 167034149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).