3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine

C18H12Cl2FN5 — CID 138740710

IUPAC3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C18H12Cl2FN5/c19-13-2-1-3-14(20)12(13)8-26-9-23-16(22)15-18(26)25-17(24-15)10-4-6-11(21)7-5-10/h1-7,9,22H,8H2,(H,24,25)/b22-16-
InChIKeyIUBAXXXCVGOLTI-JWGURIENSA-N
MW388.23 g/mol
LogP4.40
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine

3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine (PubChem CID 138740710) has the molecular formula C18H12Cl2FN5 and a molecular weight of 388.23 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine
PubChem CID138740710
Molecular FormulaC18H12Cl2FN5
Molecular Weight388.23 g/mol
Exact Mass387.05
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C18H12Cl2FN5/c19-13-2-1-3-14(20)12(13)8-26-9-23-16(22)15-18(26)25-17(24-15)10-4-6-11(21)7-5-10/h1-7,9,22H,8H2,(H,24,25)/b22-16-
InChIKeyIUBAXXXCVGOLTI-JWGURIENSA-N
XLogP4.40
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chlorophenyl)-4,5-diphenylimidazole
CID 794727
LMPTP inhibitor 5d
CID 139308623
N-benzyl-N-(2-chlorobenzyl)-7H-purin-6-amine
CID 657796
8-(2-Chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-9H-purine
CID 58459099
8-(2-Chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-9H-purine hydrochloride
CID 67433936
3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 135604493
3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
CID 138740655
8-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740697
3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine
CID 138740751
8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740818
8-(3-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740903
3-[(2,6-dichlorophenyl)methyl]-8-(3-fluorophenyl)-7H-purin-6-imine
CID 139309008

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine (CID 138740710) is 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(F)cc3)[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine?
The InChIKey is IUBAXXXCVGOLTI-JWGURIENSA-N. The full InChI is InChI=1S/C18H12Cl2FN5/c19-13-2-1-3-14(20)12(13)8-26-9-23-16(22)15-18(26)25-17(24-15)10-4-6-11(21)7-5-10/h1-7,9,22H,8H2,(H,24,25)/b22-16-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine has a molecular weight of 388.23 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-8-(4-fluorophenyl)-7H-purin-6-imine is sourced from PubChem (CID 138740710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).