2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine

C13H10Cl2FN5 — CID 171621164

IUPAC2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10Cl2FN5/c1-17-11-10-12(20-13(15)19-11)21(6-18-10)5-7-2-3-8(14)9(16)4-7/h2-4,6H,5H2,1H3,(H,17,19,20)
InChIKeyFVDKRQYJSWMSBJ-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.36
Rot. Bonds3

About 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine

2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine (PubChem CID 171621164) has the molecular formula C13H10Cl2FN5 and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
PubChem CID171621164
Molecular FormulaC13H10Cl2FN5
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10Cl2FN5/c1-17-11-10-12(20-13(15)19-11)21(6-18-10)5-7-2-3-8(14)9(16)4-7/h2-4,6H,5H2,1H3,(H,17,19,20)
InChIKeyFVDKRQYJSWMSBJ-UHFFFAOYSA-N
XLogP3.36
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine
CID 90318543
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
N-methyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
CID 139824135
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine?
The IUPAC name of 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine (CID 171621164) is 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine.
What is the SMILES notation for 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine?
The canonical SMILES for 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine is CNc1nc(Cl)nc2c1ncn2Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine?
The InChIKey is FVDKRQYJSWMSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN5/c1-17-11-10-12(20-13(15)19-11)21(6-18-10)5-7-2-3-8(14)9(16)4-7/h2-4,6H,5H2,1H3,(H,17,19,20).
What are the key properties of 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine?
2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine has a molecular weight of 326.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine is sourced from PubChem (CID 171621164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).