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

C18H12Cl2FN5 — CID 139309009

IUPAC3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3F)[nH]c12
InChIInChI=1S/C18H12Cl2FN5/c19-12-5-3-6-13(20)11(12)8-26-9-23-16(22)15-18(26)25-17(24-15)10-4-1-2-7-14(10)21/h1-7,9,22H,8H2,(H,24,25)/b22-16-
InChIKeyIYIOPKCZAOXAHZ-JWGURIENSA-N
MW388.23 g/mol
LogP4.40
Rot. Bonds3

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

3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine (PubChem CID 139309009) has the molecular formula C18H12Cl2FN5 and a molecular weight of 388.23 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine
PubChem CID139309009
Molecular FormulaC18H12Cl2FN5
Molecular Weight388.23 g/mol
Exact Mass387.05
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3F)[nH]c12
InChIInChI=1S/C18H12Cl2FN5/c19-12-5-3-6-13(20)11(12)8-26-9-23-16(22)15-18(26)25-17(24-15)10-4-1-2-7-14(10)21/h1-7,9,22H,8H2,(H,24,25)/b22-16-
InChIKeyIYIOPKCZAOXAHZ-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine (CID 139309009) is 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3F)[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine?
The InChIKey is IYIOPKCZAOXAHZ-JWGURIENSA-N. The full InChI is InChI=1S/C18H12Cl2FN5/c19-12-5-3-6-13(20)11(12)8-26-9-23-16(22)15-18(26)25-17(24-15)10-4-1-2-7-14(10)21/h1-7,9,22H,8H2,(H,24,25)/b22-16-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-8-(2-fluorophenyl)-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-8-(2-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-(2-fluorophenyl)-7H-purin-6-imine is sourced from PubChem (CID 139309009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).