3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile

C17H12N6O — CID 59835103

IUPAC3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIInChI=1S/C17H12N6O/c18-8-11-3-1-4-12(7-11)9-23-10-20-15-14(13-5-2-6-24-13)21-17(19)22-16(15)23/h1-7,10H,9H2,(H2,19,21,22)
InChIKeyCARCVMVZKSQHPP-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.59
Rot. Bonds3

About 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile

3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile (PubChem CID 59835103) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile
PubChem CID59835103
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIInChI=1S/C17H12N6O/c18-8-11-3-1-4-12(7-11)9-23-10-20-15-14(13-5-2-6-24-13)21-17(19)22-16(15)23/h1-7,10H,9H2,(H2,19,21,22)
InChIKeyCARCVMVZKSQHPP-UHFFFAOYSA-N
XLogP2.59
TPSA106.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile (CID 59835103) is 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1.
What is the InChIKey of 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile?
The InChIKey is CARCVMVZKSQHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O/c18-8-11-3-1-4-12(7-11)9-23-10-20-15-14(13-5-2-6-24-13)21-17(19)22-16(15)23/h1-7,10H,9H2,(H2,19,21,22).
What are the key properties of 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile?
3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile is sourced from PubChem (CID 59835103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).