4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile

C13H8N8 — CID 107795021

IUPAC4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc3nc[nH]c23)cc1C#N
InChIInChI=1S/C13H8N8/c14-4-7-1-2-9(3-8(7)5-15)19-12-10-11(18-6-17-10)20-13(16)21-12/h1-3,6H,(H4,16,17,18,19,20,21)
InChIKeySEYUZCRSEJXLNV-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.42
Rot. Bonds2

About 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile

4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile (PubChem CID 107795021) has the molecular formula C13H8N8 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
PubChem CID107795021
Molecular FormulaC13H8N8
Molecular Weight276.26 g/mol
Exact Mass276.09
IUPAC Name4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc3nc[nH]c23)cc1C#N
InChIInChI=1S/C13H8N8/c14-4-7-1-2-9(3-8(7)5-15)19-12-10-11(18-6-17-10)20-13(16)21-12/h1-3,6H,(H4,16,17,18,19,20,21)
InChIKeySEYUZCRSEJXLNV-UHFFFAOYSA-N
XLogP1.42
TPSA140.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile (CID 107795021) is 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(Nc2nc(N)nc3nc[nH]c23)cc1C#N.
What is the InChIKey of 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is SEYUZCRSEJXLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8/c14-4-7-1-2-9(3-8(7)5-15)19-12-10-11(18-6-17-10)20-13(16)21-12/h1-3,6H,(H4,16,17,18,19,20,21).
What are the key properties of 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile?
4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 276.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107795021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).