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

C19H17N3 — CID 25267714

IUPAC4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC(#Cc1ncnc2[nH]ccc12)c1ccccc1C1CCCC1
InChIInChI=1S/C19H17N3/c1-2-6-14(5-1)16-8-4-3-7-15(16)9-10-18-17-11-12-20-19(17)22-13-21-18/h3-4,7-8,11-14H,1-2,5-6H2,(H,20,21,22)
InChIKeyYBEIDZCAMOOSPG-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.02
Rot. Bonds1

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

4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 25267714) has the molecular formula C19H17N3 and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID25267714
Molecular FormulaC19H17N3
Molecular Weight287.37 g/mol
Exact Mass287.14
IUPAC Name4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC(#Cc1ncnc2[nH]ccc12)c1ccccc1C1CCCC1
InChIInChI=1S/C19H17N3/c1-2-6-14(5-1)16-8-4-3-7-15(16)9-10-18-17-11-12-20-19(17)22-13-21-18/h3-4,7-8,11-14H,1-2,5-6H2,(H,20,21,22)
InChIKeyYBEIDZCAMOOSPG-UHFFFAOYSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25268056
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-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 25267714) is 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is C(#Cc1ncnc2[nH]ccc12)c1ccccc1C1CCCC1.
What is the InChIKey of 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is YBEIDZCAMOOSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3/c1-2-6-14(5-1)16-8-4-3-7-15(16)9-10-18-17-11-12-20-19(17)22-13-21-18/h3-4,7-8,11-14H,1-2,5-6H2,(H,20,21,22).
What are the key properties of 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 287.37 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 25267714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).