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

C20H14Cl2FN5 — CID 139308665

IUPAC3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(/C=C/c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C20H14Cl2FN5/c21-15-2-1-3-16(22)14(15)10-28-11-25-19(24)18-20(28)27-17(26-18)9-6-12-4-7-13(23)8-5-12/h1-9,11,24H,10H2,(H,26,27)/b9-6+,24-19-
InChIKeyAHUIYUIWKXEVTM-CEXYAAEESA-N
MW414.27 g/mol
LogP4.90
Rot. Bonds4

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

3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine (PubChem CID 139308665) has the molecular formula C20H14Cl2FN5 and a molecular weight of 414.27 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine
PubChem CID139308665
Molecular FormulaC20H14Cl2FN5
Molecular Weight414.27 g/mol
Exact Mass413.06
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(/C=C/c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C20H14Cl2FN5/c21-15-2-1-3-16(22)14(15)10-28-11-25-19(24)18-20(28)27-17(26-18)9-6-12-4-7-13(23)8-5-12/h1-9,11,24H,10H2,(H,26,27)/b9-6+,24-19-
InChIKeyAHUIYUIWKXEVTM-CEXYAAEESA-N
XLogP4.90
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 54.90
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-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine (CID 139308665) is 3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(/C=C/c3ccc(F)cc3)[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine?
The InChIKey is AHUIYUIWKXEVTM-CEXYAAEESA-N. The full InChI is InChI=1S/C20H14Cl2FN5/c21-15-2-1-3-16(22)14(15)10-28-11-25-19(24)18-20(28)27-17(26-18)9-6-12-4-7-13(23)8-5-12/h1-9,11,24H,10H2,(H,26,27)/b9-6+,24-19-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine has a molecular weight of 414.27 g/mol, XLogP of 4.90, 4 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-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine is sourced from PubChem (CID 139308665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).