2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile

C13H9FN6 — CID 68575148

IUPAC2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile
SMILESN#Cc1nc(N)nc2c1ncn2Cc1ccccc1F
InChIInChI=1S/C13H9FN6/c14-9-4-2-1-3-8(9)6-20-7-17-11-10(5-15)18-13(16)19-12(11)20/h1-4,7H,6H2,(H2,16,18,19)
InChIKeyIQBFITPWPJZSHU-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.47
Rot. Bonds2

About 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile

2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile (PubChem CID 68575148) has the molecular formula C13H9FN6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile.

Molecular Properties

Compound Name2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile
PubChem CID68575148
Molecular FormulaC13H9FN6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile
SMILESN#Cc1nc(N)nc2c1ncn2Cc1ccccc1F
InChIInChI=1S/C13H9FN6/c14-9-4-2-1-3-8(9)6-20-7-17-11-10(5-15)18-13(16)19-12(11)20/h1-4,7H,6H2,(H2,16,18,19)
InChIKeyIQBFITPWPJZSHU-UHFFFAOYSA-N
XLogP1.47
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile?
The IUPAC name of 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile (CID 68575148) is 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile.
What is the SMILES notation for 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile?
The canonical SMILES for 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile is N#Cc1nc(N)nc2c1ncn2Cc1ccccc1F.
What is the InChIKey of 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile?
The InChIKey is IQBFITPWPJZSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN6/c14-9-4-2-1-3-8(9)6-20-7-17-11-10(5-15)18-13(16)19-12(11)20/h1-4,7H,6H2,(H2,16,18,19).
What are the key properties of 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile?
2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile has a molecular weight of 268.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbonitrile is sourced from PubChem (CID 68575148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).