3-(6-anilino-7H-purin-8-yl)benzonitrile

C18H12N6 — CID 46894038

IUPAC3-(6-anilino-7H-purin-8-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc3ncnc(Nc4ccccc4)c3[nH]2)c1
InChIInChI=1S/C18H12N6/c19-10-12-5-4-6-13(9-12)16-23-15-17(20-11-21-18(15)24-16)22-14-7-2-1-3-8-14/h1-9,11H,(H2,20,21,22,23,24)
InChIKeyJMBXPIFLNLGLKP-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.64
Rot. Bonds3

About 3-(6-anilino-7H-purin-8-yl)benzonitrile

3-(6-anilino-7H-purin-8-yl)benzonitrile (PubChem CID 46894038) has the molecular formula C18H12N6 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-(6-anilino-7H-purin-8-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-anilino-7H-purin-8-yl)benzonitrile
PubChem CID46894038
Molecular FormulaC18H12N6
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC Name3-(6-anilino-7H-purin-8-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc3ncnc(Nc4ccccc4)c3[nH]2)c1
InChIInChI=1S/C18H12N6/c19-10-12-5-4-6-13(9-12)16-23-15-17(20-11-21-18(15)24-16)22-14-7-2-1-3-8-14/h1-9,11H,(H2,20,21,22,23,24)
InChIKeyJMBXPIFLNLGLKP-UHFFFAOYSA-N
XLogP3.64
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-anilino-7H-purin-8-yl)benzonitrile?
The IUPAC name of 3-(6-anilino-7H-purin-8-yl)benzonitrile (CID 46894038) is 3-(6-anilino-7H-purin-8-yl)benzonitrile.
What is the SMILES notation for 3-(6-anilino-7H-purin-8-yl)benzonitrile?
The canonical SMILES for 3-(6-anilino-7H-purin-8-yl)benzonitrile is N#Cc1cccc(-c2nc3ncnc(Nc4ccccc4)c3[nH]2)c1.
What is the InChIKey of 3-(6-anilino-7H-purin-8-yl)benzonitrile?
The InChIKey is JMBXPIFLNLGLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6/c19-10-12-5-4-6-13(9-12)16-23-15-17(20-11-21-18(15)24-16)22-14-7-2-1-3-8-14/h1-9,11H,(H2,20,21,22,23,24).
What are the key properties of 3-(6-anilino-7H-purin-8-yl)benzonitrile?
3-(6-anilino-7H-purin-8-yl)benzonitrile has a molecular weight of 312.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-anilino-7H-purin-8-yl)benzonitrile is sourced from PubChem (CID 46894038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).