3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile

C18H10ClFN6 — CID 22133754

IUPAC3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(-c3cccc(F)c3)nc3c(Cl)nc(N)nc32)c1
InChIInChI=1S/C18H10ClFN6/c19-15-14-17(25-18(22)24-15)26(13-6-1-3-10(7-13)9-21)16(23-14)11-4-2-5-12(20)8-11/h1-8H,(H2,22,24,25)
InChIKeyLPIBZUAWJJTEFX-UHFFFAOYSA-N
MW364.77 g/mol
LogP3.73
Rot. Bonds2

About 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile

3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile (PubChem CID 22133754) has the molecular formula C18H10ClFN6 and a molecular weight of 364.77 g/mol. Its IUPAC name is 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile
PubChem CID22133754
Molecular FormulaC18H10ClFN6
Molecular Weight364.77 g/mol
Exact Mass364.06
IUPAC Name3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(-c3cccc(F)c3)nc3c(Cl)nc(N)nc32)c1
InChIInChI=1S/C18H10ClFN6/c19-15-14-17(25-18(22)24-15)26(13-6-1-3-10(7-13)9-21)16(23-14)11-4-2-5-12(20)8-11/h1-8H,(H2,22,24,25)
InChIKeyLPIBZUAWJJTEFX-UHFFFAOYSA-N
XLogP3.73
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile (CID 22133754) is 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile is N#Cc1cccc(-n2c(-c3cccc(F)c3)nc3c(Cl)nc(N)nc32)c1.
What is the InChIKey of 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile?
The InChIKey is LPIBZUAWJJTEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN6/c19-15-14-17(25-18(22)24-15)26(13-6-1-3-10(7-13)9-21)16(23-14)11-4-2-5-12(20)8-11/h1-8H,(H2,22,24,25).
What are the key properties of 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile?
3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile has a molecular weight of 364.77 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-chloro-8-(3-fluorophenyl)purin-9-yl]benzonitrile is sourced from PubChem (CID 22133754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).