3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine

C16H17Cl2N5 — CID 594493

IUPAC3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
SMILESCCN(CC)c1ncn(Cc2c(Cl)cccc2Cl)c2ncnc1-2
InChIInChI=1S/C16H17Cl2N5/c1-3-22(4-2)16-14-15(20-9-19-14)23(10-21-16)8-11-12(17)6-5-7-13(11)18/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyCKIKNERKNNTMPA-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.98
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine

3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine (PubChem CID 594493) has the molecular formula C16H17Cl2N5 and a molecular weight of 350.25 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
PubChem CID594493
Molecular FormulaC16H17Cl2N5
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
SMILESCCN(CC)c1ncn(Cc2c(Cl)cccc2Cl)c2ncnc1-2
InChIInChI=1S/C16H17Cl2N5/c1-3-22(4-2)16-14-15(20-9-19-14)23(10-21-16)8-11-12(17)6-5-7-13(11)18/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyCKIKNERKNNTMPA-UHFFFAOYSA-N
XLogP3.98
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine 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 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine (CID 594493) is 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine is CCN(CC)c1ncn(Cc2c(Cl)cccc2Cl)c2ncnc1-2.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
The InChIKey is CKIKNERKNNTMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5/c1-3-22(4-2)16-14-15(20-9-19-14)23(10-21-16)8-11-12(17)6-5-7-13(11)18/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine has a molecular weight of 350.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine is sourced from PubChem (CID 594493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).