2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine

C13H11Cl2N5 — CID 54051665

IUPAC2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccccc1Cl
InChIInChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,16,18,19)
InChIKeyLTHUYMPVCRZHDC-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.22
Rot. Bonds3

About 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine

2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine (PubChem CID 54051665) has the molecular formula C13H11Cl2N5 and a molecular weight of 308.17 g/mol. Its IUPAC name is 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
PubChem CID54051665
Molecular FormulaC13H11Cl2N5
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccccc1Cl
InChIInChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,16,18,19)
InChIKeyLTHUYMPVCRZHDC-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine?
The IUPAC name of 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine (CID 54051665) is 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine.
What is the SMILES notation for 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine?
The canonical SMILES for 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine is CNc1nc(Cl)nc2c1ncn2Cc1ccccc1Cl.
What is the InChIKey of 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine?
The InChIKey is LTHUYMPVCRZHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,16,18,19).
What are the key properties of 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine?
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine has a molecular weight of 308.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine is sourced from PubChem (CID 54051665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).