5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine

C55H40BBrF2N10O2 — CID 161094400

IUPAC5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine
SMILESNc1ccc2cnccc2c1.Nc1ccc2cnccc2c1-c1cc(-c2ccccc2F)nc2ncccc12.Nc1ccc2cnccc2c1Br.OB(O)c1cc(-c2ccccc2F)nc2ncccc12
InChIInChI=1S/C23H15FN4.C14H10BFN2O2.C9H7BrN2.C9H8N2/c24-19-6-2-1-4-17(19)21-12-18(16-5-3-10-27-23(16)28-21)22-15-9-11-26-13-14(15)7-8-20(22)25;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;10-9-7-3-4-12-5-6(7)1-2-8(9)11;10-9-2-1-8-6-11-4-3-7(8)5-9/h1-13H,25H2;1-8,19-20H;1-5H,11H2;1-6H,10H2
InChIKeyUHPFYNHBWRZTOE-UHFFFAOYSA-N
MW1001.71 g/mol
LogP10.75
Rot. Bonds4

About 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine

5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine (PubChem CID 161094400) has the molecular formula C55H40BBrF2N10O2 and a molecular weight of 1001.71 g/mol. Its IUPAC name is 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine.

Molecular Properties

Compound Name5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine
PubChem CID161094400
Molecular FormulaC55H40BBrF2N10O2
Molecular Weight1001.71 g/mol
Exact Mass1000.26
IUPAC Name5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine
SMILESNc1ccc2cnccc2c1.Nc1ccc2cnccc2c1-c1cc(-c2ccccc2F)nc2ncccc12.Nc1ccc2cnccc2c1Br.OB(O)c1cc(-c2ccccc2F)nc2ncccc12
InChIInChI=1S/C23H15FN4.C14H10BFN2O2.C9H7BrN2.C9H8N2/c24-19-6-2-1-4-17(19)21-12-18(16-5-3-10-27-23(16)28-21)22-15-9-11-26-13-14(15)7-8-20(22)25;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;10-9-7-3-4-12-5-6(7)1-2-8(9)11;10-9-2-1-8-6-11-4-3-7(8)5-9/h1-13H,25H2;1-8,19-20H;1-5H,11H2;1-6H,10H2
InChIKeyUHPFYNHBWRZTOE-UHFFFAOYSA-N
XLogP10.75
TPSA208.75 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.71
LogP ≤ 510.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-7-phenyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]ethane-1,2-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
CID 161164722
5-(4-aminophenyl)-N-quinolin-6-ylisoquinolin-1-amine;5-bromo-1-chloroisoquinoline;5-bromo-N-quinolin-6-ylisoquinolin-1-amine;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-(quinolin-6-ylamino)isoquinolin-5-yl]phenyl]urea
CID 161577092
5-[3-Bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155195947
5-[3-Bromo-5-[4-(4-pyridin-4-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155195950
5-[3-Bromo-5-[6-(4-pyridin-3-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline
CID 155195952
5-[3-Bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline
CID 155195959
5-[3-[4,6-Bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline
CID 155195967
5-[3-Bromo-5-[6-(4-phenylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline
CID 155195971
5-[3-[4,6-Bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline
CID 155195997
5-[3-Bromo-5-[4-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155708549
5-[3-Bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155708564
10-Bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
CID 157115196

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine?
The IUPAC name of 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine (CID 161094400) is 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine.
What is the SMILES notation for 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine?
The canonical SMILES for 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine is Nc1ccc2cnccc2c1.Nc1ccc2cnccc2c1-c1cc(-c2ccccc2F)nc2ncccc12.Nc1ccc2cnccc2c1Br.OB(O)c1cc(-c2ccccc2F)nc2ncccc12.
What is the InChIKey of 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine?
The InChIKey is UHPFYNHBWRZTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4.C14H10BFN2O2.C9H7BrN2.C9H8N2/c24-19-6-2-1-4-17(19)21-12-18(16-5-3-10-27-23(16)28-21)22-15-9-11-26-13-14(15)7-8-20(22)25;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;10-9-7-3-4-12-5-6(7)1-2-8(9)11;10-9-2-1-8-6-11-4-3-7(8)5-9/h1-13H,25H2;1-8,19-20H;1-5H,11H2;1-6H,10H2.
What are the key properties of 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine?
5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine has a molecular weight of 1001.71 g/mol, XLogP of 10.75, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinolin-6-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-6-amine;isoquinolin-6-amine is sourced from PubChem (CID 161094400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).