6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine

C18H20BClN4O2 — CID 75175998

IUPAC6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine
SMILESCC1(C)OB(c2ccc(Cn3cnc4c(Cl)ncnc43)cc2)OC1(C)C
InChIInChI=1S/C18H20BClN4O2/c1-17(2)18(3,4)26-19(25-17)13-7-5-12(6-8-13)9-24-11-23-14-15(20)21-10-22-16(14)24/h5-8,10-11H,9H2,1-4H3
InChIKeyLIJVCAHLBABCLQ-UHFFFAOYSA-N
MW370.65 g/mol
LogP2.83
Rot. Bonds3

About 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine

6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine (PubChem CID 75175998) has the molecular formula C18H20BClN4O2 and a molecular weight of 370.65 g/mol. Its IUPAC name is 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine.

Molecular Properties

Compound Name6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine
PubChem CID75175998
Molecular FormulaC18H20BClN4O2
Molecular Weight370.65 g/mol
Exact Mass370.14
IUPAC Name6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine
SMILESCC1(C)OB(c2ccc(Cn3cnc4c(Cl)ncnc43)cc2)OC1(C)C
InChIInChI=1S/C18H20BClN4O2/c1-17(2)18(3,4)26-19(25-17)13-7-5-12(6-8-13)9-24-11-23-14-15(20)21-10-22-16(14)24/h5-8,10-11H,9H2,1-4H3
InChIKeyLIJVCAHLBABCLQ-UHFFFAOYSA-N
XLogP2.83
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine?
The IUPAC name of 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine (CID 75175998) is 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine.
What is the SMILES notation for 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine?
The canonical SMILES for 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine is CC1(C)OB(c2ccc(Cn3cnc4c(Cl)ncnc43)cc2)OC1(C)C.
What is the InChIKey of 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine?
The InChIKey is LIJVCAHLBABCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BClN4O2/c1-17(2)18(3,4)26-19(25-17)13-7-5-12(6-8-13)9-24-11-23-14-15(20)21-10-22-16(14)24/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine?
6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine has a molecular weight of 370.65 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine is sourced from PubChem (CID 75175998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).