3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C27H20N4O3S — CID 162411031

IUPAC3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(C#Cc2nccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncccc34)n2)cc1
InChIInChI=1S/C27H20N4O3S/c1-19-5-12-22(13-6-19)35(32,33)31-18-24(23-4-3-16-29-27(23)31)25-15-17-28-26(30-25)14-9-20-7-10-21(34-2)11-8-20/h3-8,10-13,15-18H,1-2H3
InChIKeyCMJARXKWXHDBNM-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.45
Rot. Bonds4

About 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 162411031) has the molecular formula C27H20N4O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID162411031
Molecular FormulaC27H20N4O3S
Molecular Weight480.55 g/mol
Exact Mass480.13
IUPAC Name3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(C#Cc2nccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncccc34)n2)cc1
InChIInChI=1S/C27H20N4O3S/c1-19-5-12-22(13-6-19)35(32,33)31-18-24(23-4-3-16-29-27(23)31)25-15-17-28-26(30-25)14-9-20-7-10-21(34-2)11-8-20/h3-8,10-13,15-18H,1-2H3
InChIKeyCMJARXKWXHDBNM-UHFFFAOYSA-N
XLogP4.45
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 162411031) is 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1ccc(C#Cc2nccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncccc34)n2)cc1.
What is the InChIKey of 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is CMJARXKWXHDBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3S/c1-19-5-12-22(13-6-19)35(32,33)31-18-24(23-4-3-16-29-27(23)31)25-15-17-28-26(30-25)14-9-20-7-10-21(34-2)11-8-20/h3-8,10-13,15-18H,1-2H3.
What are the key properties of 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 480.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162411031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).