4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile

C14H11BrN6O — CID 170551577

IUPAC4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2c(Br)nc3c(N)ncnc32)cc1
InChIInChI=1S/C14H11BrN6O/c15-14-20-11-12(17)18-8-19-13(11)21(14)5-6-22-10-3-1-9(7-16)2-4-10/h1-4,8H,5-6H2,(H2,17,18,19)
InChIKeyYFGLCTZHNJDTQG-UHFFFAOYSA-N
MW359.19 g/mol
LogP2.12
Rot. Bonds4

About 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile

4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile (PubChem CID 170551577) has the molecular formula C14H11BrN6O and a molecular weight of 359.19 g/mol. Its IUPAC name is 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile
PubChem CID170551577
Molecular FormulaC14H11BrN6O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2c(Br)nc3c(N)ncnc32)cc1
InChIInChI=1S/C14H11BrN6O/c15-14-20-11-12(17)18-8-19-13(11)21(14)5-6-22-10-3-1-9(7-16)2-4-10/h1-4,8H,5-6H2,(H2,17,18,19)
InChIKeyYFGLCTZHNJDTQG-UHFFFAOYSA-N
XLogP2.12
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile (CID 170551577) is 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCn2c(Br)nc3c(N)ncnc32)cc1.
What is the InChIKey of 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile?
The InChIKey is YFGLCTZHNJDTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN6O/c15-14-20-11-12(17)18-8-19-13(11)21(14)5-6-22-10-3-1-9(7-16)2-4-10/h1-4,8H,5-6H2,(H2,17,18,19).
What are the key properties of 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile?
4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile has a molecular weight of 359.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile is sourced from PubChem (CID 170551577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).