2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile

C12H8FN7 — CID 114783970

IUPAC2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H8FN7/c13-7-2-1-3-8(6(7)4-14)18-11-9-10(17-5-16-9)19-12(15)20-11/h1-3,5H,(H4,15,16,17,18,19,20)
InChIKeyCQSWPHVBMBGKCS-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.69
Rot. Bonds2

About 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile

2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile (PubChem CID 114783970) has the molecular formula C12H8FN7 and a molecular weight of 269.24 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile
PubChem CID114783970
Molecular FormulaC12H8FN7
Molecular Weight269.24 g/mol
Exact Mass269.08
IUPAC Name2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H8FN7/c13-7-2-1-3-8(6(7)4-14)18-11-9-10(17-5-16-9)19-12(15)20-11/h1-3,5H,(H4,15,16,17,18,19,20)
InChIKeyCQSWPHVBMBGKCS-UHFFFAOYSA-N
XLogP1.69
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-quinolin-5-yl-7H-purine-2,6-diamine
CID 114783380
4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107795021
6-N-(4-chlorophenyl)-7H-purine-2,6-diamine
CID 14091121
6-N-(2-bromo-4-chlorophenyl)-7H-purine-2,6-diamine
CID 114785747
6-N-fluoro-7H-purine-2,6-diamine
CID 143836083
2-[(6-aminopyrimidin-4-yl)amino]-6-fluorobenzonitrile
CID 80793758
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
6-N-(4-fluoro-3-methoxyphenyl)-7H-purine-2,6-diamine
CID 114841178
2-fluoro-6-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80907497
2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile
CID 80986631
2-[[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80792497
6-N-(5-bromo-2-methoxyphenyl)-7H-purine-2,6-diamine
CID 114784409

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile (CID 114783970) is 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Nc1nc(N)nc2nc[nH]c12.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile?
The InChIKey is CQSWPHVBMBGKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN7/c13-7-2-1-3-8(6(7)4-14)18-11-9-10(17-5-16-9)19-12(15)20-11/h1-3,5H,(H4,15,16,17,18,19,20).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile?
2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile has a molecular weight of 269.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 114783970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).