butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate

C21H24ClN7O2 — CID 155102882

IUPACbutyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate
SMILESCCCCOC(=O)Cn1cnc2c(-n3ncc4c(CN(C)C)cccc43)nc(Cl)nc21
InChIInChI=1S/C21H24ClN7O2/c1-4-5-9-31-17(30)12-28-13-23-18-19(28)25-21(22)26-20(18)29-16-8-6-7-14(11-27(2)3)15(16)10-24-29/h6-8,10,13H,4-5,9,11-12H2,1-3H3
InChIKeyDEJGDRBQCAXVDD-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.22
Rot. Bonds8

About butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate

butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate (PubChem CID 155102882) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate
PubChem CID155102882
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Namebutyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate
SMILESCCCCOC(=O)Cn1cnc2c(-n3ncc4c(CN(C)C)cccc43)nc(Cl)nc21
InChIInChI=1S/C21H24ClN7O2/c1-4-5-9-31-17(30)12-28-13-23-18-19(28)25-21(22)26-20(18)29-16-8-6-7-14(11-27(2)3)15(16)10-24-29/h6-8,10,13H,4-5,9,11-12H2,1-3H3
InChIKeyDEJGDRBQCAXVDD-UHFFFAOYSA-N
XLogP3.22
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate 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 butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate?
The IUPAC name of butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate (CID 155102882) is butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate.
What is the SMILES notation for butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate?
The canonical SMILES for butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate is CCCCOC(=O)Cn1cnc2c(-n3ncc4c(CN(C)C)cccc43)nc(Cl)nc21.
What is the InChIKey of butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate?
The InChIKey is DEJGDRBQCAXVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-4-5-9-31-17(30)12-28-13-23-18-19(28)25-21(22)26-20(18)29-16-8-6-7-14(11-27(2)3)15(16)10-24-29/h6-8,10,13H,4-5,9,11-12H2,1-3H3.
What are the key properties of butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate?
butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate has a molecular weight of 441.92 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155102882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).