9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine

C20H18Cl2N4 — CID 70286594

IUPAC9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(Cl)cc3Cl)ncnc2n1CC#CCC1CC1
InChIInChI=1S/C20H18Cl2N4/c1-2-17-25-19-18(15-9-8-14(21)11-16(15)22)23-12-24-20(19)26(17)10-4-3-5-13-6-7-13/h8-9,11-13H,2,5-7,10H2,1H3
InChIKeySSAMSDLMHQZOFT-UHFFFAOYSA-N
MW385.30 g/mol
LogP5.17
Rot. Bonds4

About 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine

9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine (PubChem CID 70286594) has the molecular formula C20H18Cl2N4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine.

Molecular Properties

Compound Name9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
PubChem CID70286594
Molecular FormulaC20H18Cl2N4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(Cl)cc3Cl)ncnc2n1CC#CCC1CC1
InChIInChI=1S/C20H18Cl2N4/c1-2-17-25-19-18(15-9-8-14(21)11-16(15)22)23-12-24-20(19)26(17)10-4-3-5-13-6-7-13/h8-9,11-13H,2,5-7,10H2,1H3
InChIKeySSAMSDLMHQZOFT-UHFFFAOYSA-N
XLogP5.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine 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

9-(3-cyclopropylprop-2-enyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
CID 70286570
6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
CID 18001606
3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
CID 18001492
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine
CID 18001362
6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine
CID 18001415
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
CID 10112764
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
CID 54269482
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
CID 10273426
6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
CID 18001424
6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine
CID 18001462
6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
CID 10275036
2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine
CID 69403255

Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine?
The IUPAC name of 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine (CID 70286594) is 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine.
What is the SMILES notation for 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine?
The canonical SMILES for 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine is CCc1nc2c(-c3ccc(Cl)cc3Cl)ncnc2n1CC#CCC1CC1.
What is the InChIKey of 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine?
The InChIKey is SSAMSDLMHQZOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4/c1-2-17-25-19-18(15-9-8-14(21)11-16(15)22)23-12-24-20(19)26(17)10-4-3-5-13-6-7-13/h8-9,11-13H,2,5-7,10H2,1H3.
What are the key properties of 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine?
9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine has a molecular weight of 385.30 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine is sourced from PubChem (CID 70286594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).