4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine

C20H19N3 — CID 25268056

IUPAC4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC(#Cc1ncnc2[nH]ccc12)c1ccccc1C1CCCCC1
InChIInChI=1S/C20H19N3/c1-2-6-15(7-3-1)17-9-5-4-8-16(17)10-11-19-18-12-13-21-20(18)23-14-22-19/h4-5,8-9,12-15H,1-3,6-7H2,(H,21,22,23)
InChIKeyCSRLVTJSNOWGGI-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.41
Rot. Bonds1

About 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine

4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 25268056) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID25268056
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC(#Cc1ncnc2[nH]ccc12)c1ccccc1C1CCCCC1
InChIInChI=1S/C20H19N3/c1-2-6-15(7-3-1)17-9-5-4-8-16(17)10-11-19-18-12-13-21-20(18)23-14-22-19/h4-5,8-9,12-15H,1-3,6-7H2,(H,21,22,23)
InChIKeyCSRLVTJSNOWGGI-UHFFFAOYSA-N
XLogP4.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25267714
4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 68906170
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25268052
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol
CID 122242422
4-[(5S)-5-ethylcyclononyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166898093
4-(2-cyclobutylphenyl)but-3-yn-2-amine
CID 114605008
2-cycloheptylbenzonitrile
CID 117288835
N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156786306
2-cyclododecylphenol
CID 22381643
2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile
CID 156786298
1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001094
4-(2-cyclobutylphenyl)but-3-yn-1-amine
CID 114605003

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 25268056) is 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is C(#Cc1ncnc2[nH]ccc12)c1ccccc1C1CCCCC1.
What is the InChIKey of 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CSRLVTJSNOWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-2-6-15(7-3-1)17-9-5-4-8-16(17)10-11-19-18-12-13-21-20(18)23-14-22-19/h4-5,8-9,12-15H,1-3,6-7H2,(H,21,22,23).
What are the key properties of 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 301.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 25268056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).