4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile

C16H11FN4 — CID 103138842

IUPAC4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(N)c3ccncc23)c(F)c1
InChIInChI=1S/C16H11FN4/c17-13-7-10(8-18)1-3-16(13)21-15-4-2-14(19)11-5-6-20-9-12(11)15/h1-7,9,21H,19H2
InChIKeyFJCKAWKCLLKUGN-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.57
Rot. Bonds2

About 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile

4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile (PubChem CID 103138842) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
PubChem CID103138842
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(N)c3ccncc23)c(F)c1
InChIInChI=1S/C16H11FN4/c17-13-7-10(8-18)1-3-16(13)21-15-4-2-14(19)11-5-6-20-9-12(11)15/h1-7,9,21H,19H2
InChIKeyFJCKAWKCLLKUGN-UHFFFAOYSA-N
XLogP3.57
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(isoquinolin-5-ylamino)benzonitrile
CID 43808556
5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
CID 43448758
8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine
CID 103137126
4-amino-3-(isoquinolin-5-ylamino)benzonitrile
CID 104711588
3-fluoro-4-(pyridin-3-ylamino)benzonitrile
CID 43657005
8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine
CID 103137873
5-N-(2,5-difluorophenyl)isoquinoline-5,8-diamine
CID 43448757
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
5-N-(2,6-difluorophenyl)isoquinoline-5,8-diamine
CID 43448805
2-amino-3-(4-cyano-2-fluoroanilino)benzonitrile
CID 104716975
4-amino-3-fluorobenzonitrile;methane
CID 174516091

Frequently Asked Questions

What is the IUPAC name of 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile (CID 103138842) is 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile is N#Cc1ccc(Nc2ccc(N)c3ccncc23)c(F)c1.
What is the InChIKey of 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile?
The InChIKey is FJCKAWKCLLKUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-13-7-10(8-18)1-3-16(13)21-15-4-2-14(19)11-5-6-20-9-12(11)15/h1-7,9,21H,19H2.
What are the key properties of 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile?
4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 103138842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).