2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine

C13H20ClN5O — CID 82950227

IUPAC2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
SMILESCOc1ncnc2c1nc(CCCl)n2C(C)CN(C)C
InChIInChI=1S/C13H20ClN5O/c1-9(7-18(2)3)19-10(5-6-14)17-11-12(19)15-8-16-13(11)20-4/h8-9H,5-7H2,1-4H3
InChIKeyMUPFUMMHWDGLNW-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.74
Rot. Bonds6

About 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine

2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine (PubChem CID 82950227) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
PubChem CID82950227
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
SMILESCOc1ncnc2c1nc(CCCl)n2C(C)CN(C)C
InChIInChI=1S/C13H20ClN5O/c1-9(7-18(2)3)19-10(5-6-14)17-11-12(19)15-8-16-13(11)20-4/h8-9H,5-7H2,1-4H3
InChIKeyMUPFUMMHWDGLNW-UHFFFAOYSA-N
XLogP1.74
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine 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

8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355
8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
CID 113457936
8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
CID 114109136
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592
6-ethoxy-8-ethyl-9-propan-2-ylpurine
CID 101199592
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
CID 103063822
2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine
CID 79276122
6-ethoxy-8,9-di(propan-2-yl)purine
CID 154716536
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine (CID 82950227) is 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine is COc1ncnc2c1nc(CCCl)n2C(C)CN(C)C.
What is the InChIKey of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is MUPFUMMHWDGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-9(7-18(2)3)19-10(5-6-14)17-11-12(19)15-8-16-13(11)20-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 297.79 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 82950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).