2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine

C13H11Cl2N5 — CID 11001320

IUPAC2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
SMILESCCn1cnc2c(Nc3cccc(Cl)c3)nc(Cl)nc21
InChIInChI=1S/C13H11Cl2N5/c1-2-20-7-16-10-11(18-13(15)19-12(10)20)17-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyWDQNKEAFSDIEMK-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.90
Rot. Bonds3

About 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine

2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine (PubChem CID 11001320) has the molecular formula C13H11Cl2N5 and a molecular weight of 308.17 g/mol. Its IUPAC name is 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
PubChem CID11001320
Molecular FormulaC13H11Cl2N5
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
SMILESCCn1cnc2c(Nc3cccc(Cl)c3)nc(Cl)nc21
InChIInChI=1S/C13H11Cl2N5/c1-2-20-7-16-10-11(18-13(15)19-12(10)20)17-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyWDQNKEAFSDIEMK-UHFFFAOYSA-N
XLogP3.90
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
The IUPAC name of 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine (CID 11001320) is 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
The canonical SMILES for 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine is CCn1cnc2c(Nc3cccc(Cl)c3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
The InChIKey is WDQNKEAFSDIEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5/c1-2-20-7-16-10-11(18-13(15)19-12(10)20)17-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,17,18,19).
What are the key properties of 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine?
2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine has a molecular weight of 308.17 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine is sourced from PubChem (CID 11001320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).