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

C26H24N4O2S — CID 162411035

IUPAC3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#CC4CCCCC4)n3)c3cccnc32)cc1
InChIInChI=1S/C26H24N4O2S/c1-19-9-12-21(13-10-19)33(31,32)30-18-23(22-8-5-16-28-26(22)30)24-15-17-27-25(29-24)14-11-20-6-3-2-4-7-20/h5,8-10,12-13,15-18,20H,2-4,6-7H2,1H3
InChIKeyNAHVZUYQQLEPBF-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.97
Rot. Bonds3

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

3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 162411035) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID162411035
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#CC4CCCCC4)n3)c3cccnc32)cc1
InChIInChI=1S/C26H24N4O2S/c1-19-9-12-21(13-10-19)33(31,32)30-18-23(22-8-5-16-28-26(22)30)24-15-17-27-25(29-24)14-11-20-6-3-2-4-7-20/h5,8-10,12-13,15-18,20H,2-4,6-7H2,1H3
InChIKeyNAHVZUYQQLEPBF-UHFFFAOYSA-N
XLogP4.97
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline
CID 162411036
1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 172860520
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
CID 57337841
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894
1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 58896995
6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile
CID 135145569
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one
CID 161459824
4-N-cyclobutyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine
CID 90189463
1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 162411035) is 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#CC4CCCCC4)n3)c3cccnc32)cc1.
What is the InChIKey of 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is NAHVZUYQQLEPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-19-9-12-21(13-10-19)33(31,32)30-18-23(22-8-5-16-28-26(22)30)24-15-17-27-25(29-24)14-11-20-6-3-2-4-7-20/h5,8-10,12-13,15-18,20H,2-4,6-7H2,1H3.
What are the key properties of 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 456.57 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162411035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).