9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine

C16H17Cl2N5 — CID 594510

IUPAC9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
SMILESCCN(CC)c1ncnc2c1ncn2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2N5/c1-3-22(4-2)15-14-16(20-9-19-15)23(10-21-14)8-11-12(17)6-5-7-13(11)18/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyITJIOYIWZIUCSN-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.03
Rot. Bonds5

About 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine

9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine (PubChem CID 594510) has the molecular formula C16H17Cl2N5 and a molecular weight of 350.25 g/mol. Its IUPAC name is 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine.

Molecular Properties

Compound Name9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
PubChem CID594510
Molecular FormulaC16H17Cl2N5
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
SMILESCCN(CC)c1ncnc2c1ncn2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2N5/c1-3-22(4-2)15-14-16(20-9-19-15)23(10-21-14)8-11-12(17)6-5-7-13(11)18/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyITJIOYIWZIUCSN-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
The IUPAC name of 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine (CID 594510) is 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine.
What is the SMILES notation for 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
The canonical SMILES for 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine is CCN(CC)c1ncnc2c1ncn2Cc1c(Cl)cccc1Cl.
What is the InChIKey of 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
The InChIKey is ITJIOYIWZIUCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5/c1-3-22(4-2)15-14-16(20-9-19-15)23(10-21-14)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 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine?
9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine has a molecular weight of 350.25 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine is sourced from PubChem (CID 594510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).